ACCESSION: MSBNK-Univ_Connecticut-CO000268
RECORD_TITLE: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00fr-0791000000-cd41701043905a95ba86
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  104.0535 525.85 53
  115.0497 200.306 20
  120.0807 8438.776 843
  133.0328 275.068 27
  136.0755 4581.633 458
  148.0754 400 40
  150.0583 3045.578 304
  177.1023 5000 500
  193.0964 989.116 99
  203.1185 126.088 13
  204.0653 134.762 13
  205.0973 1673.469 167
  217.097 246.361 25
  221.0914 7285.714 728
  223.1104 115.238 12
  233.0916 579.252 58
  234.1241 1647.279 165
  238.1235 235.238 24
  244.1048 168.299 17
  249.1223 217.177 22
  250.1193 194.83 19
  251.1206 247.585 25
  259.11 119.966 12
  261.084 134.252 13
  262.1183 1400.68 140
  272.106 132.143 13
  278.1124 10000 999
  280.1266 117.857 12
  295.1403 316.19 32
  297.1262 2430.952 243
  316.1296 239.898 24
  317.1601 212.211 21
  323.1406 796.599 80
  352.1671 117.857 12
  379.1819 150.85 15
  380.1573 447.279 45
  393.1547 259.626 26
  397.1869 2697.279 269
  425.1756 117.789 12
  435.2034 202.041 20
//