MassBank Record: JEL00010

Home Search Record Index

Angiotensin II; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JEL00010
RECORD_TITLE: Angiotensin II; 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$NAME: Angiotensin II
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C50H71N13O12
CH$EXACT_MASS: 1045.53450999999995474354363977909088134765625
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(=O)O)/O)/O)/N=C(\[C@H](Cc4ccc(cc4)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$IUPAC: InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
CH$LINK: COMPTOX DTXSID30196288
CH$LINK: INCHIKEY CZGUSIXMZVURDU-JZXHSEFVSA-N
CH$LINK: PUBCHEM CID:172198

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 1046.54179

PK$SPLASH: splash10-0abi-9422021200-d395a6b4258afe228705
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.22945 29741 150
  44.25864 23416 118
  59.15115 42741 215
  60.15572 12172 61
  70.14161 198411 999
  72.16383 92747 467
  73.13987 20780 105
  82.08136 10249 52
  86.13142 79312 399
  87.12418 136750 689
  88.0981 41319 208
  95.07837 14424 73
  100.09235 36346 183
  110.06598 171609 864
  112.08438 52542 265
  115.07283 31837 160
  136.05984 67013 337
  185.08254 20876 105
  213.17227 14416 73
  244.18694 35583 179
  245.16758 10484 53
  255.12801 112226 565
  263.17515 24397 123
  272.17881 13225 67
  329.22225 61432 309
  343.23644 121249 610
  354.2298 15768 79
  414.23855 11047 56
  464.26121 18285 92
  506.31934 158817 800
  591.35238 47167 237
  605.34072 13005 65
  619.36964 117469 591
  700.38324 25976 131
  728.40319 17405 88
  756.40812 133526 672
  784.33871 22877 115
  829.49311 12901 65
  853.36289 17904 90
  931.50119 21329 107
//