ACCESSION: MSBNK-Univ_Connecticut-CO000269
RECORD_TITLE: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Methionine_Enkephalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₅N₅O₇S
CH$EXACT_MASS: 573.22572
CH$SMILES: [H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O
CH$IUPAC: InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
CH$LINK: PUBCHEM CID:42785
CH$LINK: INCHIKEY YFGBQHOOROIVKG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90974125

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 574.23366
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0930000000-d673c843e4a18e0d8b82
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0543 221.202 22
  104.0531 571.261 57
  115.0501 374.266 37
  119.0503 300.305 30
  120.0809 10000 999
  132.0819 118.878 12
  133.0321 433.435 43
  136.0759 6623.621 662
  147.045 128.199 13
  148.0764 971.59 97
  150.0585 1092.04 109
  165.1027 154.027 15
  177.1023 2423.104 242
  189.1032 101.878 10
  193.0973 1523.597 152
  203.1183 215.121 21
  204.0648 159.357 16
  205.0967 176.074 18
  217.1001 117.328 12
  221.092 5224.231 522
  233.0921 363.935 36
  234.1228 338.812 34
  238.1226 184.621 18
  244.1074 159.145 16
  262.1192 101.174 10
  278.1136 860.531 86
  295.1422 194.482 19
  297.1263 206.34 21
//