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) \n

ACCESSION: MT000132
RECORD_TITLE: (des-arg9)-Bradykinin; LC-ESI-IT; MS2; m/z: 453.0; [M+2H]2+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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 //