MassBank Record: MSBNK-Univ_Connecticut-CO000495
ACCESSION: MSBNK-Univ_Connecticut-CO000495
RECORD_TITLE: Thiothixene; 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$NAME: Thiothixene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H29N3O2S2
CH$EXACT_MASS: 443.17012
CH$SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
CH$LINK: PUBCHEM
CID:941651
CH$LINK: INCHIKEY
GFBKORZTTCHDGY-UWVJOHFNSA-N
CH$LINK: COMPTOX
DTXSID2091542
AC$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 444.17806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00ds-2290000000-0fca1120c4649dbf4f61
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
58.0645 169.94 17
68.0493 376.726 38
69.0564 194.464 19
70.065 2373.214 237
72.0806 115.536 12
82.0656 635.714 64
83.0638 373.393 37
84.0804 276.369 28
85.0786 154.167 15
96.0808 714.286 71
97.0774 836.31 84
98.0851 2190.476 219
111.0925 669.048 67
112.101 146.31 15
113.1075 182.202 18
124.1002 133.333 13
125.1082 165.893 17
139.1232 422.56 42
165.0705 220.595 22
178.0785 127.262 13
184.0352 164.107 16
185.0434 268.988 27
196.0354 1533.333 153
197.0431 2544.643 254
202.0786 1128.571 113
203.0867 1464.286 146
204.0937 210.357 21
208.0356 170.952 17
209.0423 240.536 24
210.051 752.976 75
211.0579 151.845 15
213.0378 1708.929 171
220.0359 105 10
221.0426 10000 999
222.0503 465.714 47
223.0587 226.548 23
225.0731 196.429 20
233.0423 133.095 13
234.0506 2909.524 291
235.0584 5770.833 577
236.0661 1495.238 149
237.0723 388.69 39
250.0674 241.19 24
251.0578 109.524 11
253.0694 439.762 44
304.0475 376.548 38
//