MassBank Record: MSBNK-JEOL_Ltd-JEL00011
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
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
//
system version 2.2.8-SNAPSHOT