MassBank Record: MSBNK-Univ_Connecticut-CO000473
ACCESSION: MSBNK-Univ_Connecticut-CO000473
RECORD_TITLE: Tetramisole; LC-ESI-QTOF; MS2; CE:30 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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 205.08006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00b9-2900000000-2abb17a381dbc6fa4682
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
61.0108 453.83 45
74.0062 336.439 34
77.0389 324.099 32
79.0548 500.621 50
86.0067 246.667 25
88.0228 573.085 57
91.0546 7022.774 702
95.0497 127.867 13
103.0548 1301.035 130
104.0588 451.346 45
105.0706 1746.998 175
106.0662 250.311 25
115.0549 1019.876 102
117.0656 3525.052 352
118.0659 2378.468 238
119.0809 299.337 30
120.081 161.242 16
123.0269 7358.178 735
127.0511 224.596 22
128.0615 2217.391 222
129.0707 1884.058 188
130.0657 1297.723 130
131.0733 922.153 92
132.0813 816.149 82
135.0269 729.193 73
144.0811 898.551 90
145.0713 901.449 90
146.0592 188.406 19
146.0969 876.19 88
148.0226 262.816 26
150.0375 959.42 96
178.0689 10000 999
188.0539 239.669 24
205.0798 2725.88 272
//