Andres Guerrero *, Larry Lerno , Daniela Barile , , Carlito B. Lebrilla ,*
Total Page：16
File Type：pdf, Size：1020Kb
Top-Down Analysis of highly postranslationally modified peptides by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
§* § †,‡ §,* Andres Guerrero , Larry Lerno , Daniela Barile , Carlito B. Lebrilla
§Department of Chemistry, University of California at Davis, One Shields Avenue, Davis, CA, 95616, USA
†Department of Food Science, University of California at Davis, One Shields Avenue, Davis, CA, 95616, USA
‡Foods for Health Institute, University of California at Davis, One Shields Avenue, Davis, CA, 95616, USA
Supplementary material
a b c d Table S1. ECD product ion assignments of GMPa-P and GMPb-P. Dalton. Mass accuracy in ppm. Phosphorylated serine in minuscule Identified charge states.
For m Exact Massa Mass Accuracyb Type Sequencec m/z (Monoisotopic)d MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA A 6784.3425 -0.1 Unfrag. V 970.0547 (7+), 1131.5636 (6+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6766.3320 -0.2 Unfrag. -H2O V 967.4826 (7+), 1128.5601 (6+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6748.3214 -0.2 Unfrag. -2H2O V 964.9096 (7+), 1125.5592 (6+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6731.2948 -3.1 Unfrag. -2H2O, NH3 V 1122.7254 (6+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6730.3108 2.8 Unfrag. -3 H2O V 962.3337 (7+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6713.2843 -2.5 Unfrag. -3H2O, NH3 V 1119.7229 (6+) MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA
A 6712.3003 1.3 Unfrag. -4H2O V 959.7622 (7+)
A 6667.2635 1.3 c63 -NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA 1112.0499 (6+), 1334.2553 (5+)
A 6649.2530 0.2 c63 - H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA 1109.0481 (6+), 1330.6559 (5+)
A 6632.2264 -1.2 c63 - H2O, 2NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA 1327.2527 (5+)
A 6631.2424 2.0 c63 -2H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA 948.1836 (7+), 1106.0439 (6+) A 6613.2530 4.1 c62 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTST 945.6081 (7+), 1103.0450 (6+)
A 6613.2319 0.9 c63 -3H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTSTA 945.6081 (7+), 1103.0450 (6+) A 6595.2424 3.9 c62 - H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTST 1100.0422 (6+)
A 6559.2213 1.6 c62 -3H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTVQVTST 1094.0412 (6+)
A 6061.9615 1.4 c57 - H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTV 1213.1964 (5+)
A 6043.9509 0.8 c57 -2H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIESPPEINTV 1209.5951 (5+)
A 5329.5808 -0.4 c50 -NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIES 1066.7224 (5+)
A 5242.5488 0.9 c49 -NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIE 1049.3146 (5+)
A 5224.5382 1.0 c49 - H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVIE 1045.7124 (5+)
A 5113.5062 -3.6 c48 -NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEVI 1023.5107 (5+)
A 4999.4381 3.7 c47 - H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEV 1250.6104 (4+)
A 4982.4116 0.5 c47 - H2O, NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPEV 997.2876 (5+) A 4918.3803 -1.0 c46 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPE 1230.3518 (4+)
A 4900.3697 2.4 c46 - H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDsPE 1225.8450 (4+) A 4410.2596 2.0 c42 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLE 1470.7551 (3+) A 4281.2170 -1.2 c41 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATL 1071.0610 (4+) A 4168.1330 3.8 c40 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVAT 1042.7857 (4+), 1390.0415 (3+)
A 4150.1224 1.5 c40 - H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVAT 1038.2845 (4+)
A 4132.1118 0.6 c40 -2H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVAT 1033.7828 (4+) A 3409.7519 3.4 c32 MAIPPKKNQDKTEIPTINTIASGEPTSTPTTE 1137.2517 (3+)
A 3262.6988 -0.5 c31 - H2O MAIPPKKNQDKTEIPTINTIASGEPTSTPTT 1088.2383 (3+) A 2880.5135 2.7 c27 MAIPPKKNQDKTEIPTINTIASGEPTS 960.8410 (3+), 1440.7544 (2+)
A 2578.3545 1.8 c24 -NH3 MAIPPKKNQDKTEIPTINTIASGE 645.3449 (4+), 860.1222 (3+), 1289.6728 (2+) A 2466.3385 1.9 c23 MAIPPKKNQDKTEIPTINTIASG 822.7839 (3+), 1233.6694 (2+) A 2409.3170 2.5 c22 MAIPPKKNQDKTEIPTINTIAS 1205.1592 (2+) A 2322.2850 2.4 c21 MAIPPKKNQDKTEIPTINTIA 1161.6434 (2+) A 2251.2479 2.7 c20 MAIPPKKNQDKTEIPTINTI 1126.1246 (2+)
A 2234.2213 -1.8 c20 -NH3 MAIPPKKNQDKTEIPTINTI 745.4133 (3+) A 2037.1161 2.9 c18 MAIPPKKNQDKTEIPTIN 1019.0588 (2+) A 1923.0732 1.9 c17 MAIPPKKNQDKTEIPTI 962.0385 (2+) A 1809.9891 1.5 c16 MAIPPKKNQDKTEIPT 905.4969 (2+) A 1708.9415 1.5 c15 MAIPPKKNQDKTEIP 854.9731 (2+)
A 1509.7557 -8.5 z15 -NH3 SPPEINTVQVTSTAV 1509.7686 (1+) A 1498.8046 -0.2 c13 MAIPPKKNQDKTE 749.9061 (2+)
A 1428.7304 -7.1 c13 -2H2O, 2NH3 MAIPPKKNQDKTE 1428.7405 (1+) A 1369.7620 -1.1 c12 MAIPPKKNQDKT 685.3854 (2+)
A 1351.6655 0.1 z14 -3H2O, 2NH3 PPEINTVQVTSTAV 1351.6653 (1+) A 1268.7144 -2.1 c11 MAIPPKKNQDK 634.8621 (2+) A 1140.6194 -0.1 c10 MAIPPKKNQD 570.8147 (2+), 1140.6158 (1+)
A 1099.5756 6.3 z11 -NH3 INTVQVTSTAV 1099.5686 (1+) A 1025.5925 0.7 c9 MAIPPKKNQ 513.3013 (2+), 1025.5892 (1+) A 897.5339 2.6 c8 MAIPPKKN 897.5316 (1+) A 783.4910 1.0 c7 MAIPPKK 783.4902 (1+) A 655.3960 -1.6 c6 MAIPPK 655.3970 (1+) B 6752.3891 -1.1 Unfrag. MAIPPKKNQDKTEIPTINTIASGEPTSTPTIEAVESTVATLEAsPEVIESPPEINTVQVTSTAV 965.4914 (7+)
B 6735.3625 -3.0 Unfrag. -NH3 MAIPPKKNQDKTEIPTINTIASGEPTSTPTIEAVESTVATLEAsPEVIESPPEINTVQVTSTAV 1123.4032 (6+) B 4180.1694 0.5 c40 MAIPPKKNQDKTEIPTINTIASGEPTSTPTIEAVESTVAT 1045.7973 (4+) B 2880.5135 1.0 c27 MAIPPKKNQDKTEIPTINTIASGEPTS 960.8411 (3+), 1440.7597 (2+)
B 2578.3545 1.1 c24 -NH3 MAIPPKKNQDKTEIPTINTIASGE 860.1221 (3+) B 2466.3385 0.0 c23 MAIPPKKNQDKTEIPTINTIASG 1233.6729 (2+) B 2322.2850 0.6 c21 MAIPPKKNQDKTEIPTINTIA 1161.64549 (2+) B 2037.1161 1.3 c18 MAIPPKKNQDKTEIPTIN 1019.0604 (2+) B 1923.0732 1.2 c17 MAIPPKKNQDKTEIPTI 962.0391 (2+) B 1708.9415 0.5 c15 MAIPPKKNQDKTEIP 854.9740 (2+) B 1498.8046 1.2 c13 MAIPPKKNQDKTE 749.9051 (2+) B 1369.7620 1.8 c12 MAIPPKKNQDKT 685.3834 (2+) B 1268.7144 1.6 c11 MAIPPKKNQDK 634.8598 (2+) B 1140.6194 0.9 c10 MAIPPKKNQD 1140.6183 (1+)
B 1139.5494 -0.2 z12 -4H2O, 2NH3 EINTVQVTSTAV 1139.5496 (1+) B 1025.5925 1.7 c9 MAIPPKKNQ 513.2993 (2+), 1025.5905 (1+) B 897.5339 1.7 c8 MAIPPKKN 897.5324 (1+) B 783.4910 3.0 c7 MAIPPKK 783.4886 (1+) B 655.3960 2.0 c6 MAIPPK 655.39470 (1+) Table S2. Theoretical and experimental isotopic distribution of GMPa-P
Relative ion intensity Isotope Experimental Theoretical M 15.15 12.58 M+1 48.34 43.86 M+2 79.23 79.65 M+3 93.61 100 M+4 100 97.28 M+5 80.46 77.98 M+6 57.25 53.53 M+7 36.13 32.28 M+8 19.62 17.43 M+9 12.6 8.54 Figure S1. ECD Tandem-MS results of GMPa-P (a) and GMPb-P (b).