ACCESSION: MSBNK-Eawag-EQ337407
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0aor-9800000000-5d620782dea16cbeb82b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
59.9903 CH2NS+ 1 59.9902 1.23
63.023 C5H3+ 1 63.0229 0.53
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 0.59
68.9794 C3HS+ 1 68.9793 0.47
77.0386 C6H5+ 1 77.0386 -0.22
80.0495 C5H6N+ 1 80.0495 0.3
81.0336 C5H5O+ 1 81.0335 1.22
82.995 C4H3S+ 1 82.995 0.15
90.0339 C6H4N+ 1 90.0338 1.27
91.0417 C6H5N+ 1 91.0417 1.09
92.0496 C6H6N+ 1 92.0495 0.92
93.0574 C6H7N+ 1 93.0573 1.07
95.0492 C6H7O+ 1 95.0491 0.93
96.0029 C5H4S+ 1 96.0028 1.22
96.0445 C5H6NO+ 1 96.0444 0.83
97.0108 C5H5S+ 1 97.0106 1.16
105.0449 C6H5N2+ 1 105.0447 1.29
106.995 C6H3S+ 1 106.995 0.4
108.0029 C6H4S+ 1 108.0028 0.9
109.0108 C6H5S+ 1 109.0106 0.94
110.0186 C6H6S+ 1 110.0185 0.79
118.0526 C7H6N2+ 1 118.0525 0.6
119.0605 C7H7N2+ 1 119.0604 0.72
123.0138 C6H5NS+ 1 123.0137 0.23
124.0217 C6H6NS+ 1 124.0215 1.24
132.9981 C7H3NS+ 1 132.9981 0.51
134.006 C7H4NS+ 1 134.0059 1
135.0139 C7H5NS+ 1 135.0137 1.03
150.0248 C7H6N2S+ 1 150.0246 1.06
151.0326 C7H7N2S+ 1 151.0324 1.09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 774599.1 2
51.0228 313956.9 1
53.0022 1218925.2 4
53.0386 5097013.5 16
59.9903 1403201.8 4
63.023 4987469 16
64.0182 638798.9 2
64.0308 614411.4 2
65.0386 240475472 798
66.0464 1670017 5
67.0417 501965.4 1
68.9794 28607616 95
77.0386 3263343.2 10
80.0495 114410600 380
81.0336 700386.6 2
82.995 2760538.8 9
90.0339 13752150 45
91.0417 15988882 53
92.0496 36141924 120
93.0574 4502744 14
95.0492 6348059 21
96.0029 1127592.4 3
96.0445 509981.4 1
97.0108 12543619 41
105.0449 3450450.2 11
106.995 1890168.1 6
108.0029 10987792 36
109.0108 300696704 999
110.0186 1172033 3
118.0526 40714932 135
119.0605 1759638.5 5
123.0138 1056089.8 3
124.0217 71387440 237
132.9981 587748.9 1
134.006 3412695 11
135.0139 675774.9 2
150.0248 2196701.5 7
151.0326 35962200 119
//
