ACCESSION: MSBNK-Univ_Connecticut-CO000248
RECORD_TITLE: Leucine_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$NAME: Leucine_Enkephalin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 556.27724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00b9-0691000000-07d76c921466436524b0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  86.0965 567.468 57
  115.0502 175.074 17
  120.0807 8611.384 860
  132.102 752.208 75
  136.0757 4573.111 457
  148.076 413.15 41
  177.1022 5483.317 548
  193.0968 1065.505 106
  204.0651 122.988 12
  205.0969 1929.342 193
  217.0965 234.863 23
  221.0912 7286.555 728
  223.1071 146.295 15
  233.0916 717.615 72
  233.1639 296.614 30
  234.1231 1584.151 158
  238.1223 255.152 25
  244.1069 199.534 20
  250.118 165.554 17
  260.1024 114.573 11
  261.0864 153.631 15
  261.1595 129.563 13
  262.1176 1555.692 155
  272.1026 119.431 12
  278.1114 10000 999
  279.1695 2295.388 229
  289.1535 133.342 13
  295.1438 352.061 35
  323.1389 752.699 75
  346.1759 326.791 33
  347.2075 207.655 21
  352.1656 108.685 11
  375.2026 283.857 28
  379.1808 215.505 22
  380.1611 535.574 54
  397.187 2845.927 284
  425.1816 146.222 15
  465.2506 139.549 14
//