MassBank Record: JEL00011



 Bradykinin fragment 1-7; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00011
RECORD_TITLE: Bradykinin fragment 1-7; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (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$LINK: INCHIKEY CRROPKNGCGVIOG-QCOJBMJGSA-N
AC$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 78 601.32266 27326 46 614.33264 25345 43 659.83456 28300 48 660.41004 24644 42 711.09657 8851 15 714.99321 11737 20 739.04748 10860 18 740.10094 60582 102 //