MassBank Record: MSBNK-Univ_Connecticut-CO000014
ACCESSION: MSBNK-Univ_Connecticut-CO000014
RECORD_TITLE: Acepromazine; LC-ESI-QTOF; MS2; CE:40 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$NAME: Acepromazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H22N2OS
CH$EXACT_MASS: 326.14528
CH$SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
CH$IUPAC: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
CH$LINK: PUBCHEM
CID:6077
CH$LINK: INCHIKEY
NOSIYYJFMPDDSA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1022552
AC$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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 327.15322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0abi-9180000000-9b10f7d22435e199c283
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.0647 10000 999
71.0722 229.897 23
86.0967 8982.818 897
106.0658 106.271 11
117.0704 137.646 14
167.0742 199.828 20
178.0645 135.859 14
179.0736 799.141 80
180.0806 683.162 68
192.0815 101.512 10
198.0369 812.887 81
199.0458 317.01 32
204.081 234.364 23
205.0866 156.976 16
206.0931 1419.759 142
207.1054 210.137 21
210.0384 237.629 24
211.0457 1598.11 160
212.0531 1508.763 151
222.0912 7725.086 772
223.0441 114.828 11
224.054 470.447 47
225.0627 100.79 10
226.0337 481.443 48
236.0523 715.12 71
238.0691 650 65
239.077 1089.863 109
240.0788 108.814 11
241.0559 453.436 45
254.0633 1377.148 138
//