ACCESSION: MSBNK-Antwerp_Univ-AN124409
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1443
AC$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 178939.66
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$SPLASH: splash10-014i-9100000000-80a461c1aaa6e5e0ec04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.59
  51.0231 C4H3+ 1 51.0229 2.92
  53.039 C4H5+ 1 53.0386 7.46
  57.9864 C2H2S+ 1 57.9872 -14.12
  58.9961 C2H3S+ 1 58.995 19.1
  59.9903 CH2NS+ 1 59.9902 1.29
  62.0163 C5H2+ 1 62.0151 19.67
  63.023 C5H3+ 1 63.0229 1.72
  64.0188 C4H2N+ 1 64.0182 9.69
  64.0307 C5H4+ 1 64.0308 -0.68
  65.0389 C5H5+ 1 65.0386 5.53
  66.0468 C5H6+ 1 66.0464 5.92
  68.9793 C3HS+ 1 68.9793 -0.42
  69.9858 C3H2S+ 1 69.9872 -19.15
  74.0151 C6H2+ 1 74.0151 -0.36
  75.0231 C6H3+ 1 75.0229 2.68
  77.0386 C6H5+ 1 77.0386 -0.08
  80.0496 C5H6N+ 1 80.0495 1.64
  81.9874 C4H2S+ 1 81.9872 2.68
  82.9951 C4H3S+ 1 82.995 1.64
  90.034 C6H4N+ 1 90.0338 1.42
  91.0416 C6H5N+ 1 91.0417 -0.64
  92.0497 C6H6N+ 1 92.0495 2.51
  93.9758 C4NS+ 1 93.9746 12.4
  94.9937 C5H3S+ 1 94.995 -13.51
  96.0023 C5H4S+ 1 96.0028 -5.8
  97.0104 C5H5S+ 1 97.0106 -2.05
  106.052 C6H6N2+ 1 106.0525 -5.26
  106.9942 C6H3S+ 1 106.995 -7.64
  108.0031 C6H4S+ 1 108.0028 2.46
  109.0106 C6H5S+ 1 109.0106 -0.15
  118.0525 C7H6N2+ 1 118.0525 -0.83
  122.0051 C6H4NS+ 1 122.0059 -6.22
  124.0214 C6H6NS+ 1 124.0215 -1.41
  132.9993 C7H3NS+ 1 132.9981 9.37
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0156 346.1 5
  51.0231 3574.6 55
  53.039 6878.3 106
  57.9864 251 3
  58.9961 267.1 4
  59.9903 974.7 15
  62.0163 370.3 5
  63.023 7383.1 114
  64.0188 3969 61
  64.0307 2670.8 41
  65.0389 64335.1 999
  66.0468 658.7 10
  68.9793 17319 268
  69.9858 507.5 7
  74.0151 530.2 8
  75.0231 210.8 3
  77.0386 7963.9 123
  80.0496 16860.3 261
  81.9874 660.8 10
  82.9951 589.6 9
  90.034 3500.9 54
  91.0416 4836.4 75
  92.0497 1362.3 21
  93.9758 201 3
  94.9937 202.5 3
  96.0023 920.5 14
  97.0104 1797.3 27
  106.052 211.5 3
  106.9942 859 13
  108.0031 5037.2 78
  109.0106 13930.1 216
  118.0525 1714.2 26
  122.0051 270.9 4
  124.0214 1307.1 20
  132.9993 336.8 5
//