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.
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  40.95566 100826 13
  41.10847 111241 15
  42.97423 266566 35
  43.10934 282325 37
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  887.12649 2295735 300
//