ACCESSION: MSBNK-JEOL_Ltd-JEL00009
RECORD_TITLE: Angiotensin I; 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$NAME: Angiotensin I
CH$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
CH$LINK: PUBCHEM CID:3081372

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
//