ACCESSION: MSBNK-Eawag-EQ337406
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3374
CH$NAME: 2-Aminobenzothiazole
CH$NAME: benzo(d)thiazol-2-amine
CH$NAME: 1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2S
CH$EXACT_MASS: 150.02517
CH$SMILES: c1ccc2c(c1)nc(s2)N
CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
CH$LINK: CAS
136-95-8
CH$LINK: PUBCHEM
CID:8706
CH$LINK: INCHIKEY
UHGULLIUJBCTEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8382
CH$LINK: COMPTOX
DTXSID1024467
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 151.0325
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$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: splash10-0pi0-2900000000-4721896e0867fcbffebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.82
68.9793 C3HS+ 1 68.9793 -0.25
77.0386 C6H5+ 1 77.0386 0.04
80.0495 C5H6N+ 1 80.0495 0.3
82.995 C4H3S+ 1 82.995 0.15
90.0339 C6H4N+ 1 90.0338 1.27
91.0418 C6H5N+ 1 91.0417 1.64
92.0495 C6H6N+ 1 92.0495 0.81
93.0574 C6H7N+ 1 93.0573 1.18
95.0493 C6H7O+ 1 95.0491 1.67
97.0108 C5H5S+ 1 97.0106 1.26
108.0029 C6H4S+ 1 108.0028 0.53
109.0108 C6H5S+ 1 109.0106 0.94
110.0186 C6H6S+ 1 110.0185 1.07
111.0263 C6H7S+ 1 111.0263 0.2
118.0526 C7H6N2+ 1 118.0525 0.68
119.0605 C7H7N2+ 1 119.0604 1.05
123.0139 C6H5NS+ 1 123.0137 1.13
124.0217 C6H6NS+ 1 124.0215 1.08
134.006 C7H4NS+ 1 134.0059 0.55
150.0247 C7H6N2S+ 1 150.0246 0.66
151.0326 C7H7N2S+ 1 151.0324 0.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 835376.7 2
63.0229 861059 2
65.0386 75736400 183
68.9793 5694850 13
77.0386 757156.1 1
80.0495 65535176 159
82.995 575880.8 1
90.0339 3710528.8 9
91.0418 4196426 10
92.0495 103367168 251
93.0574 8265028 20
95.0493 773174.3 1
97.0108 7271700 17
108.0029 2699055.2 6
109.0108 411222144 999
110.0186 1002374.2 2
111.0263 686513.6 1
118.0526 48601860 118
119.0605 1588282.9 3
123.0139 575753.2 1
124.0217 223919648 543
134.006 3316301.5 8
150.0247 3298589.5 8
151.0326 299214080 726
//
