ACCESSION: MSBNK-Antwerp_Univ-AN124408
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2021.08.12
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1244
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: 2-Aminobenzothiazole
CH$NAME: 1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2S
CH$EXACT_MASS: 150.0252
CH$SMILES: C1=CC=C2C(=C1)N=C(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$LINK: CHEBI
167751
CH$LINK: PUBCHEM
CID:8706
CH$LINK: INCHIKEY
UHGULLIUJBCTEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8382
CH$LINK: COMPTOX
DTXSID1024467
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1433
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.150 min
MS$FOCUSED_ION: BASE_PEAK 151.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 232031.14
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-014i-9200000000-797a1d909cb8cbc379c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0237 C4H3+ 1 51.0229 14.19
52.0188 C3H2N+ 1 52.0182 11.25
53.0389 C4H5+ 1 53.0386 6.52
59.9901 CH2NS+ 1 59.9902 -1.65
63.0233 C5H3+ 1 63.0229 6.17
64.0184 C4H2N+ 1 64.0182 3.57
64.03 C5H4+ 1 64.0308 -12.47
65.0386 C5H5+ 1 65.0386 0.5
66.0462 C5H6+ 1 66.0464 -3.4
68.9796 C3HS+ 1 68.9793 3.33
70.994 C3H3S+ 1 70.995 -14.42
77.0387 C6H5+ 1 77.0386 2.05
80.0494 C5H6N+ 1 80.0495 -0.34
81.9883 C4H2S+ 1 81.9872 13.15
82.9956 C4H3S+ 1 82.995 6.66
90.0331 C6H4N+ 1 90.0338 -8.24
91.0418 C6H5N+ 1 91.0417 1.52
92.0491 C6H6N+ 1 92.0495 -3.79
92.9779 C5HS+ 1 92.9793 -15.76
93.0568 C6H7N+ 1 93.0573 -4.97
96.0021 C5H4S+ 1 96.0028 -7.42
97.0104 C5H5S+ 1 97.0106 -2.34
106.9961 C6H3S+ 1 106.995 10.15
108.003 C6H4S+ 1 108.0028 1.67
109.0104 C6H5S+ 1 109.0106 -2.25
110.0158 C6H6S+ 1 110.0185 -24.27
117.0436 C7H5N2+ 1 117.0447 -9.96
118.0526 C7H6N2+ 1 118.0525 0.56
124.0211 C6H6NS+ 1 124.0215 -3.61
132.9971 C7H3NS+ 1 132.9981 -7.29
134.0052 C7H4NS+ 1 134.0059 -5.35
135.0128 C7H5NS+ 1 135.0137 -6.97
150.0253 C7H6N2S+ 1 150.0246 4.27
151.0314 C7H7N2S+ 1 151.0324 -6.9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0237 2663.3 28
52.0188 412.1 4
53.0389 3725.9 39
59.9901 1426.6 15
63.0233 5929.3 62
64.0184 1950.1 20
64.03 767 8
65.0386 94400.8 999
66.0462 1248.2 13
68.9796 14485.1 153
70.994 439.6 4
77.0387 7608.1 80
80.0494 22611.8 239
81.9883 601.1 6
82.9956 1377.7 14
90.0331 4363 46
91.0418 5796.7 61
92.0491 2783 29
92.9779 271.7 2
93.0568 440.8 4
96.0021 601.4 6
97.0104 2353.4 24
106.9961 392 4
108.003 3774.8 39
109.0104 34843.3 368
110.0158 218.9 2
117.0436 257.7 2
118.0526 4782.4 50
124.0211 2912.1 30
132.9971 461.3 4
134.0052 528.1 5
135.0128 288.1 3
150.0253 340.4 3
151.0314 1153.6 12
//