MassBank Record: MSBNK-Univ_Connecticut-CO000490
ACCESSION: MSBNK-Univ_Connecticut-CO000490
RECORD_TITLE: Thioridazine; 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$NAME: Thioridazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26N2S2
CH$EXACT_MASS: 370.15374
CH$SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
CH$LINK: PUBCHEM
CID:5452
CH$LINK: INCHIKEY
KLBQZWRITKRQQV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6023656
AC$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 371.16168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9220000000-e3e4ef2154cbee0f6852
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0541 294.141 29
58.0648 1054.282 105
70.0649 2190.868 219
83.0788 122.634 12
84.0803 302.371 30
96.0812 149.912 15
98.0968 10000 999
126.1278 2030.178 203
167.0733 386.439 39
179.0732 829.904 83
198.0367 160.729 16
199.0442 421.125 42
210.0366 426.808 43
211.0445 1548.697 155
212.0524 150.382 15
225.0597 106.526 11
226.0685 1206.153 120
230.0098 193.945 19
242.0099 141.231 14
243.0155 382.716 38
//