MassBank Record: MSBNK-Univ_Connecticut-CO000247
ACCESSION: MSBNK-Univ_Connecticut-CO000247
RECORD_TITLE: Leucine_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$NAME: Leucine_Enkephalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H37N5O7
CH$EXACT_MASS: 555.26930
CH$SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
CH$IUPAC: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
CH$LINK: PUBCHEM
CID:3903
CH$LINK: INCHIKEY
URLZCHNOLZSCCA-UHFFFAOYSA-N
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$FOCUSED_ION: PRECURSOR_M/Z 556.27724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056s-0169450000-d65c8b62c218c58d422d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
120.0816 704.966 70
132.1021 144.012 14
136.0762 477.41 48
177.1027 532.23 53
205.0971 1523.856 152
221.0915 690.263 69
234.1236 160.37 16
262.1174 902.824 90
278.1118 3453.749 345
279.1688 2111.977 211
318.1801 133.106 13
323.1384 133.204 13
336.1915 1094.45 109
347.2071 185.394 19
375.2028 616.358 62
379.1883 101.071 10
380.1605 351.801 35
393.2128 551.315 55
397.1844 10000 999
403.1967 175.56 18
425.1798 5300.876 530
443.1925 323.174 32
465.2491 103.992 10
493.2437 302.921 30
510.2698 867.478 87
538.2642 930.672 93
556.2729 5871.47 587
//