MassBank Record: MSBNK-Univ_Connecticut-CO000474
ACCESSION: MSBNK-Univ_Connecticut-CO000474
RECORD_TITLE: Tetramisole; 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$NAME: Tetramisole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H12N2S
CH$EXACT_MASS: 204.07212
CH$SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
CH$LINK: PUBCHEM
CID:3913
CH$LINK: INCHIKEY
HLFSDGLLUJUHTE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20860143
AC$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 205.08006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-7900000000-9f0ba2bb89893c9a6632
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.9935 138.348 14
61.0111 180.006 18
65.0384 464.838 46
74.0065 144.56 14
77.0392 1317.25 132
78.0471 252.003 25
79.0546 688.111 69
86.0068 106.559 11
88.0222 116.746 12
90.0475 253.043 25
91.0547 10000 999
95.0498 491.328 49
102.0466 126.175 13
103.0546 1823.4 182
104.0609 532.955 53
105.0707 852.728 85
106.0656 134.437 13
115.0552 1272.154 127
116.0579 111.384 11
117.0609 2079.155 208
118.066 780.196 78
119.0691 111.164 11
123.0272 2188.584 219
127.055 284.327 28
128.0619 2195.522 219
129.0704 311.7 31
130.0658 2121.097 212
131.074 358.562 36
132.0816 271.208 27
135.0272 179.06 18
144.0817 324.188 32
145.0662 476.19 48
150.0373 102.018 10
178.0695 535.162 53
//