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MassBank Record: MT000132

(des-arg9)-Bradykinin; LC-ESI-IT; MS2; m/z: 453.0; [M+2H]2+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000132
RECORD_TITLE: (des-arg9)-Bradykinin; LC-ESI-IT; MS2; m/z: 453.0; [M+2H]2+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: (des-arg9)-Bradykinin
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C44H61N11O10
CH$EXACT_MASS: 903.46029
CH$SMILES: C(N(C(C(C5)N(C(C(CCCNC(N)=N)N)=O)CC5)=O)1)(C(NCC(=O)NC(C(=O)NC(C(N(C(C(=O)NC(C(O)=O)Cc(c4)cccc4)3)CCC3)=O)CO)Cc(c2)cccc2)=O)CCC1
CH$IUPAC: InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34?,35-/m0/s1
CH$LINK: CAS 15958-92-6
CH$LINK: INCHIKEY VCEHWDBVPZFHAG-VNXOULTMSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 453.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-0044229000-6cd13fd8b977d6bc6cf6
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  157.2 0.1 1
  166.2 0.7 7
  167.3 0.2 2
  185.1 0.6 6
  194.3 0.3 3
  195.2 0.7 7
  217.2 0.2 2
  237.3 0.2 2
  254.2 13.1 131
  255.3 1.3 13
  263.2 60.5 604
  264.2 7.2 72
  265.3 0.2 2
  312.8 0.1 1
  315.3 0.4 4
  321.8 0.5 5
  327.0 0.3 3
  332.2 0.2 2
  333.3 0.3 3
  339.2 0.2 2
  347.4 0.7 7
  348.0 0.3 3
  348.5 0.1 1
  350.2 17.1 171
  351.2 2.9 29
  355.6 0.7 7
  356.5 2.3 23
  357.4 0.2 2
  361.4 13.3 133
  362.4 0.2 2
  370.4 34.7 347
  371.4 0.8 8
  372.3 0.2 2
  389.3 0.3 3
  408.4 0.8 8
  409.4 0.2 2
  421.2 0.2 2
  429.9 3.0 30
  430.9 0.1 1
  434.9 0.8 8
  435.5 0.4 4
  436.0 0.2 2
  437.9 0.5 5
  444.0 38.0 380
  444.8 1.2 12
  479.4 0.5 5
  486.3 0.2 2
  497.2 0.2 2
  505.5 0.2 2
  527.3 0.1 1
  554.2 0.2 2
  555.4 26.3 263
  556.3 6.7 67
  557.4 0.4 4
  574.4 0.5 5
  575.4 0.2 2
  592.4 0.3 3
  612.4 0.2 2
  613.8 0.3 3
  614.5 0.2 2
  624.4 2.9 29
  625.4 1.1 11
  633.4 0.5 5
  634.4 0.3 3
  642.4 100.0 999
  643.4 30.1 301
  644.4 1.6 16
  651.3 10.4 104
  652.3 3.6 36
  653.4 0.3 3
  657.6 0.1 1
  739.5 0.3 3
  744.4 0.4 4
  745.5 0.3 3
  748.5 0.2 2
  757.5 0.5 5
  758.5 0.3 3
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