MassBank Record: MSBNK-JEOL_Ltd-JEL00035
ACCESSION: MSBNK-JEOL_Ltd-JEL00035
RECORD_TITLE: Bradykinin fragment 2-9; 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$NAME: Bradykinin fragment 2-9
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C44H61N11O10
CH$EXACT_MASS: 903.46029
CH$SMILES: C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
CH$IUPAC: InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
CH$LINK: INCHIKEY
ZZHVXIPXTCBVBE-POFDKVPJSA-N
AC$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 904.46756
PK$SPLASH: splash10-00di-9412200130-7ce4d7a392c385c1e440
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
28.03304 246402 32
29.99903 172436 23
40.95566 100826 13
41.10847 111241 15
42.97423 266566 35
43.10934 282325 37
44.04263 332322 43
55.02516 196283 26
59.04106 702221 92
60.04888 609889 80
68.06213 238996 31
69.01384 113120 15
70.05308 7650586 999
72.02919 215069 28
73.05987 567808 74
86.07664 403115 53
87.08048 1349614 176
91.02451 105419 14
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103.09007 95825 13
112.09538 447186 58
114.09698 132885 17
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120.1102 1615837 211
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125.08985 175285 23
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852.196 146135 19
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886.13504 675949 88
887.12649 2295735 300
//
system version 2.2.7-hotfix1