ACCESSION: MSBNK-JEOL_Ltd-JEL00012
RECORD_TITLE: [Glu1]-Fibrinopeptide B; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: [Glu1]-Fibrinopeptide B
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆₆H₉₅N₁₉O₂₆
CH$EXACT_MASS: 1569.66956
CH$SMILES: O=C(N[C@](CO)([H])C(N[C@@]([H])(C)C(=O)N[C@](C(O)=O)(CCCNC(N)=N)[H])=O)[C@@](NC([C@@](Cc(c2)cccc2)([H])NC(CNC(=O)[C@](CCC(O)=O)(NC(=O)[C@]([H])(CCC(O)=O)NC(=O)[C@@]([H])(NC([C@](NC(=O)[C@@](CC(N)=O)([H])NC([C@@]([H])(NC(=O)CNC([C@@]([H])(N)CCC(O)=O)=O)C(C)C)=O)([H])CC(O)=O)=O)CC(N)=O)[H])=O)=O)(Cc(c1)cccc1)[H]
CH$IUPAC: InChI=1S/C66H95N19O26/c1-31(2)53(85-48(90)29-73-55(100)35(67)16-19-49(91)92)64(109)83-42(26-46(69)88)61(106)82-43(27-52(97)98)62(107)81-41(25-45(68)87)60(105)78-37(18-21-51(95)96)57(102)77-36(17-20-50(93)94)56(101)74-28-47(89)76-39(23-33-11-6-4-7-12-33)58(103)80-40(24-34-13-8-5-9-14-34)59(104)84-44(30-86)63(108)75-32(3)54(99)79-38(65(110)111)15-10-22-72-66(70)71/h4-9,11-14,31-32,35-44,53,86H,10,15-30,67H2,1-3H3,(H2,68,87)(H2,69,88)(H,73,100)(H,74,101)(H,75,108)(H,76,89)(H,77,102)(H,78,105)(H,79,99)(H,80,103)(H,81,107)(H,82,106)(H,83,109)(H,84,104)(H,85,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)(H4,70,71,72)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1
CH$LINK: INCHIKEY KPBJTGOVJLITON-OECXYHNASA-N
CH$LINK: COMPTOX DTXSID80583245
CH$LINK: PUBCHEM CID:16172403

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 1570.67684

PK$SPLASH: splash10-0fki-8633491122-8901cd6818b5ab8abfc3
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  42.92663 38794 42
  44.0039 205821 222
  58.97444 134763 145
  60.04054 138069 149
  69.99735 373700 403
  72.01739 421721 455
  73.02533 145306 157
  83.93673 38323 41
  85.99495 123516 133
  86.99312 552130 596
  88.00613 105826 114
  100.02021 233831 252
  101.98612 231142 249
  111.99234 186218 201
  113.96143 47703 51
  116.00445 53740 58
  118.02739 40280 43
  120.04383 777300 839
  129.0776 46682 50
  130.05144 56534 61
  131.01662 98023 106
  157.10397 33118 36
  158.04984 97446 105
  159.06113 111070 120
  175.08951 209770 226
  185.0647 41006 44
  186.2196 38056 41
  187.0895 88958 96
  200.19277 47316 51
  201.11169 88586 96
  229.16764 68352 74
  230.15473 169379 183
  231.05652 35750 39
  244.23789 81137 88
  246.17479 168859 182
  272.20251 58512 63
  286.28283 41118 44
  300.24071 256725 277
  301.21669 224049 242
  316.19564 95601 103
  317.20819 106807 115
  333.22499 59916 65
  341.09455 47522 51
  359.17102 71251 77
  388.20811 209577 226
  447.19674 42122 45
  463.24788 37970 41
  464.27953 47323 51
  478.34525 116660 126
  480.27377 63679 69
  506.29804 94595 102
  535.3768 124603 134
  610.37266 48928 53
  611.29901 39255 42
  625.36369 90970 98
  627.32781 50857 55
  653.38763 70077 76
  682.36323 44579 48
  684.45353 173012 187
  710.41225 70135 76
  738.43758 435345 470
  796.30062 58904 64
  811.5251 54193 58
  813.33389 65151 70
  839.31661 73463 79
  867.45892 512156 553
  926.77786 56121 61
  968.54195 57079 62
  981.3678 78730 85
  996.51471 567318 612
  1039.67918 79806 86
  1054.36766 51505 56
  1056.46063 518117 559
  1067.49634 45208 49
  1082.58349 79955 86
  1225.56373 334952 361
  1339.9932 108160 117
  1365.82846 46582 50
  1378.04949 33677 36
  1380.58873 47214 51
  1381.69184 42314 46
  1383.48315 47904 52
  1409.653 93471 101
  1437.71141 202248 218
  1440.50716 144376 156
  1446.76607 36747 40
  1448.78769 30779 33
  1452.37485 106865 115
  1466.77393 189315 204
  1477.51465 32026 35
  1480.82333 88021 95
  1482.43267 150079 162
  1491.91095 56515 61
  1496.81362 171755 185
  1499.02441 42102 45
  1509.85208 288853 312
  1517.69309 35371 38
  1521.55265 37092 40
  1524.64902 582710 629
  1527.6356 158150 171
  1532.0475 181520 196
  1536.47947 35541 38
  1538.5875 290543 313
  1545.35276 237815 257
  1552.68575 925977 999
  1558.62219 169194 183
//