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MassBank Record: CO000267

Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000267
RECORD_TITLE: Methionine_Enkephalin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-002b-0269550000-81c233090a638da128e1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  120.0805 703.569 70
  136.0752 511.826 51
  150.0579 1023.373 102
  177.1013 483.135 48
  205.0961 1194.542 119
  221.0905 718.684 72
  234.1217 158.712 16
  262.1167 922.043 92
  278.1104 3643.107 364
  297.1242 2445.066 244
  323.1357 128.789 13
  354.1461 1250.665 125
  380.1589 340.378 34
  393.1581 293.632 29
  397.1844 10000 999
  411.1668 668.719 67
  421.1501 214.976 21
  425.1785 5094.472 509
  443.188 254.024 25
  463.1928 126.074 13
  480.219 495.871 50
  511.1961 117.733 12
  528.2253 348.635 35
  556.2173 738.978 74
  574.2278 5759.272 575
//

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