MassBank Record: MSBNK-Univ_Connecticut-CO000267
ACCESSION: MSBNK-Univ_Connecticut-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
//