MassBank Record: MSBNK-JEOL_Ltd-JEL00006
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
//