ACCESSION: MSBNK-Univ_Connecticut-CO000270
RECORD_TITLE: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dr-0900000000-bd5fbece00fac583966b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  87.0548 145.62 15
  91.0548 644.75 64
  103.0542 162.715 16
  104.054 562.411 56
  107.0473 103.014 10
  115.0499 280.397 28
  119.0494 814.687 81
  120.081 10000 999
  130.0572 118.005 12
  132.0819 181.894 18
  133.0313 463.686 46
  136.0759 8090.229 808
  147.0442 177.524 18
  148.0756 1356.464 136
  150.058 398.948 40
  176.0729 130.245 13
  177.1024 791.625 79
  193.0977 1140.603 114
  221.0923 1264.819 126
//