ACCESSION: MSBNK-JEOL_Ltd-JEL00006
RECORD_TITLE: Renin substrate tetradecapeptide porcine; MALDI-TOFTOF; MS2; 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$NAME: Renin substrate tetradecapeptide porcine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈₅H₁₂₃N₂₁O₂₀
CH$EXACT_MASS: 1757.92533
CH$SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
CH$IUPAC: InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1
CH$LINK: INCHIKEY XJFQCYIFOWHHFN-PLKCGDGVSA-N
CH$LINK: PUBCHEM CID:16136896

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 1758.93260

PK$SPLASH: splash10-0c00-9846444410-f739f8bf96617e034f5f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  59.12463 83343 83
  70.09239 460642 458
  72.11099 304660 303
  73.07728 56551 56
  86.11336 253926 252
  87.10653 300026 298
  88.07537 59821 59
  100.11693 93901 93
  110.09831 842619 837
  112.11495 106054 105
  115.11901 91482 91
  136.13627 191804 191
  223.31975 51533 51
  244.31337 73545 73
  255.28985 319913 318
  329.38479 159266 158
  343.3994 350578 348
  354.40079 95437 95
  382.39102 67048 67
  464.45733 56028 56
  506.48318 583781 580
  591.55552 247715 246
  605.57847 88286 88
  619.57886 552113 549
  646.57685 79233 79
  700.5437 116152 115
  728.49905 51601 51
  756.61173 1005360 999
  784.57222 78514 78
  853.6685 289840 288
  924.65123 51260 51
  1000.75107 693770 689
  1096.66695 90474 90
  1112.74125 53466 53
  1137.83061 688329 684
  1180.89324 160741 160
  1194.91985 66064 66
  1208.86865 329558 327
  1250.94347 374372 372
  1280.87983 110305 110
  1321.92059 425039 422
  1363.94442 334719 333
  1372.10833 60218 60
  1391.93857 58020 58
  1406.82536 123087 122
  1420.97802 87141 87
  1443.88891 117505 117
  1449.01509 217321 216
  1456.87683 66156 66
  1462.95273 537900 534
  1542.0193 113202 112
  1584.07254 162773 162
  1625.8265 535223 532
//