MassBank Record: JEL00009



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

ACCESSION: JEL00009
RECORD_TITLE: Angiotensin I; 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$NAME: Angiotensin I CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C62H89N17O14 CH$EXACT_MASS: 1295.67749 CH$SMILES: CC[C@H](C)[C@@H](/C(=N\[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2/C(=N\[C@@H](Cc3ccccc3)/C(=N/[C@@H](Cc4cnc[nH]4)/C(=N/[C@@H](CC(C)C)C(=O)O)/O)/O)/O)/O)/N=C(\[C@H](Cc5ccc(cc5)O)/N=C(\[C@H](C(C)C)/N=C(\[C@H](CCCNC(=N)N)/N=C(\[C@H](CC(=O)O)N)/O)/O)/O)/O CH$IUPAC: InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 CH$LINK: INCHIKEY ORWYRWWVDCYOMK-HBZPZAIKSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 1296.68477
PK$SPLASH: splash10-0c00-9622031200-8e421b5aacb4fac58616 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 44.34549 11829 73 59.19937 15122 93 59.36277 10001 61 70.21129 128016 786 72.21403 68316 419 86.17347 48001 295 87.17806 71733 440 88.13991 24403 150 100.13595 15101 93 110.07422 162732 999 112.11554 33597 206 115.13842 19359 119 136.05518 46331 284 244.13289 15070 93 245.07511 10150 62 255.10661 71472 439 269.14585 23170 142 272.07285 11281 69 329.2597 33098 203 343.21934 72493 445 464.19728 10824 66 506.27848 107982 663 513.29263 15120 93 591.3658 50316 309 619.36502 85280 524 700.3305 22231 136 756.41953 118065 725 853.46539 22742 140 999.31377 16846 103 1000.53846 60883 374 1137.59248 38147 234 //