MassBank Record: MSBNK-Univ_Connecticut-CO000015
ACCESSION: MSBNK-Univ_Connecticut-CO000015
RECORD_TITLE: Acepromazine; LC-ESI-QTOF; MS2; CE:50 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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 327.15322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9670000000-0c65cbf1672ae4899236
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0646 10000 999
71.0725 368.24 37
86.0967 3486.358 348
154.0657 209.28 21
165.0708 237.87 24
166.0652 125.568 13
167.0737 668.845 67
171.0267 152.524 15
178.0653 697.598 70
179.0739 3648.097 364
180.0817 1654.958 165
185.0371 106.339 11
191.0731 210.423 21
192.0815 240.81 24
193.0895 103.676 10
196.0742 135.55 14
197.0306 151.021 15
198.038 1578.01 158
199.0462 168.437 17
204.0813 629.799 63
205.09 305.016 30
206.0491 117.938 12
206.0941 896.586 90
207.1035 108.855 11
208.033 183.303 18
210.0375 919.294 92
211.0451 1751.348 175
212.0529 551.707 55
222.0914 4239.503 424
223.0456 334.422 33
224.0537 472.308 47
226.0334 198.824 20
235.0472 130.845 13
236.0508 234.929 23
238.0687 275.609 28
239.0774 105.065 10
254.0624 118.265 12
//