ACCESSION: MSBNK-JEOL_Ltd-JEL00011
RECORD_TITLE: Bradykinin fragment 1-7; 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$NAME: Bradykinin fragment 1-7
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₅H₅₂N₁₀O₉
CH$EXACT_MASS: 756.39187
CH$SMILES: N([C@]([H])(C(N[C@]([H])(C(N(C4)[C@@](C(O)=O)([H])CC4)=O)CO)=O)Cc(c3)cccc3)C(CNC(=O)[C@](C2)(N(CC2)C([C@]([H])(C1)N(C(=O)[C@@](CCCNC(N)=N)([H])N)CC1)=O)[H])=O
CH$IUPAC: InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/t22-,23-,24-,25-,26-,27-/m0/s1
CH$LINK: INCHIKEY CRROPKNGCGVIOG-QCOJBMJGSA-N
CH$LINK: COMPTOX DTXSID30946609
CH$LINK: PUBCHEM CID:168145

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 757.39915

PK$SPLASH: splash10-00di-9300011000-014a69fa6c8aa1e0b13e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  28.22103 16859 28
  30.18071 12111 20
  41.22682 12700 21
  43.1944 49623 84
  44.16354 26185 44
  59.11169 88865 150
  60.11158 44831 76
  68.10179 15249 26
  70.1015 592008 999
  72.0882 14786 25
  73.07813 36577 62
  85.05531 8092 14
  86.07176 26509 45
  87.08806 241853 408
  88.0999 9689 16
  98.10332 18466 31
  100.10263 41590 70
  101.08593 21849 37
  112.10087 134751 227
  116.10047 19426 33
  120.0805 33740 57
  125.15256 10148 17
  126.09562 16738 28
  127.11459 19296 33
  128.09014 12834 22
  129.1093 22072 37
  130.13436 87396 147
  151.13531 8851 15
  155.08378 14773 25
  157.13812 11832 20
  165.13791 12314 21
  167.12982 17707 30
  195.13105 11548 19
  203.12049 14558 25
  209.24441 9900 17
  226.23 63166 107
  227.19498 35481 60
  254.21245 10255 17
  323.25889 72908 123
  451.3209 14906 25
  510.29178 13478 23
  526.33935 10829 18
  527.34635 130397 220
  528.28707 15300 26
  598.3415 53133 90
  600.61391 46096 78
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  614.33264 25345 43
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  660.41004 24644 42
  711.09657 8851 15
  714.99321 11737 20
  739.04748 10860 18
  740.10094 60582 102
//