MassBank Record: MSBNK-Univ_Connecticut-CO000268
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
//