ACCESSION: MSBNK-Eawag-EQ364606
RECORD_TITLE: 2-(Methylsulfanyl)-1,3-benzothiazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-0900000000-997cec9a23d1ac2579a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -2.96
63.9435 S2+ 1 63.9436 -1.46
64.0306 C5H4+ 1 64.0308 -1.9
65.0385 C5H5+ 1 65.0386 -1.79
78.9668 CH3S2+ 1 78.9671 -3.02
84.0027 C4H4S+ 1 84.0028 -1.34
91.0415 C6H5N+ 1 91.0417 -1.21
96.0027 C5H4S+ 1 96.0028 -1.59
101.9464 C2NS2+ 1 101.9467 -2.13
103.0415 C7H5N+ 1 103.0417 -1.56
108.0026 C6H4S+ 1 108.0028 -1.78
109.0105 C6H5S+ 1 109.0106 -1.26
109.0521 C6H7NO+ 1 109.0522 -1.33
111.0261 C6H7S+ 1 111.0263 -1.6
122.0058 C6H4NS+ 1 122.0059 -1.04
123.0135 C6H5NS+ 1 123.0137 -1.48
124.034 C7H8S+ 1 124.0341 -1.39
134.0056 C7H4NS+ 1 134.0059 -1.91
135.0135 C7H5NS+ 1 135.0137 -1.57
136.0214 C7H6NS+ 1 136.0215 -0.86
139.9747 C6H4S2+ 1 139.9749 -1.67
140.9698 C5H3NS2+ 1 140.9701 -2.36
149.0293 C8H7NS+ 1 149.0294 -0.68
150.0367 C8H8NS+ 1 150.0372 -3.18
165.978 C7H4NS2+ 1 165.978 0.08
166.9855 C7H5NS2+ 1 166.9858 -1.51
182.009 C8H8NS2+ 1 182.0093 -1.42
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.0227 304478.8 1
63.9435 5913886 34
64.0306 490998.7 2
65.0385 1336371 7
78.9668 255123.9 1
84.0027 604973.6 3
91.0415 10948008 63
96.0027 1763475.1 10
101.9464 179263.5 1
103.0415 2658223 15
108.0026 1450704.1 8
109.0105 18093342 104
109.0521 2841382.8 16
111.0261 182903.2 1
122.0058 369104.1 2
123.0135 20593702 119
124.034 284183.6 1
134.0056 293457.2 1
135.0135 12257668 71
136.0214 1006611.3 5
139.9747 4443483 25
140.9698 204438.5 1
149.0293 345584.8 2
150.0367 220964 1
165.978 770779.9 4
166.9855 172416112 999
182.009 7126969.5 41
//
