ACCESSION: MSBNK-Eawag-EQ364605
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3646
CH$NAME: 2-(Methylsulfanyl)-1,3-benzothiazole
CH$NAME: 2-(Methylthio)benzothiazole (2-Me-S-Benzothiazole)
CH$NAME: 2-Methylmercaptobenzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H7NS2
CH$EXACT_MASS: 181.00199
CH$SMILES: CSC1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
CH$LINK: CAS
615-22-5
CH$LINK: CHEBI
1217
CH$LINK: KEGG
C10910
CH$LINK: PUBCHEM
CID:11989
CH$LINK: INCHIKEY
UTBVIMLZIRIFFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11494
CH$LINK: COMPTOX
DTXSID70274236
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.0086
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0900000000-e1441d65e2d561b26127
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9435 S2+ 1 63.9436 -1.62
65.0383 C5H5+ 1 65.0386 -4.25
78.967 CH3S2+ 1 78.9671 -0.87
91.0416 C6H5N+ 1 91.0417 -1.1
96.0025 C5H4S+ 1 96.0028 -3.05
103.0414 C7H5N+ 1 103.0417 -1.95
108.0025 C6H4S+ 1 108.0028 -2.89
109.0105 C6H5S+ 1 109.0106 -0.99
109.0521 C6H7NO+ 1 109.0522 -0.97
123.0135 C6H5NS+ 1 123.0137 -1.48
124.0339 C7H8S+ 1 124.0341 -1.8
135.0135 C7H5NS+ 1 135.0137 -1.42
136.0214 C7H6NS+ 1 136.0215 -0.86
139.9747 C6H4S2+ 1 139.9749 -1.31
149.0294 C8H7NS+ 1 149.0294 0.39
150.0369 C8H8NS+ 1 150.0372 -1.91
165.9779 C7H4NS2+ 1 165.978 -0.23
166.9855 C7H5NS2+ 1 166.9858 -1.45
182.009 C8H8NS2+ 1 182.0093 -1.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
63.9435 1939707.5 8
65.0383 341483.6 1
78.967 277503.1 1
91.0416 2575781 11
96.0025 282296.2 1
103.0414 630537.9 2
108.0025 397437 1
109.0105 7336802.5 33
109.0521 1192142.9 5
123.0135 6191139 28
124.0339 430741 1
135.0135 10751921 49
136.0214 1970001.6 9
139.9747 1389503.4 6
149.0294 385735.4 1
150.0369 306196 1
165.9779 693639.6 3
166.9855 217770272 999
182.009 34278644 157
//
