ACCESSION: MSBNK-Antwerp_Univ-AN124410
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 50eV; R=7000; [M+H]+
DATE: 2021.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1438
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 151.0329
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 102316.58
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$SPLASH: splash10-014i-9000000000-cddd8b70410ab2d6dd18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0162 C4H2+ 1 50.0151 22.84
  51.0235 C4H3+ 1 51.0229 10.77
  53.0388 C4H5+ 1 53.0386 4.33
  54.0341 C3H4N+ 1 54.0338 5.6
  56.9798 C2HS+ 1 56.9793 8.02
  57.9868 C2H2S+ 1 57.9872 -7.03
  58.9948 C2H3S+ 1 58.995 -3.93
  59.9904 CH2NS+ 1 59.9902 2.28
  62.0154 C5H2+ 1 62.0151 4.51
  63.0233 C5H3+ 1 63.0229 6.46
  64.0189 C4H2N+ 1 64.0182 10.55
  65.0387 C5H5+ 1 65.0386 1.78
  67.9717 C3S+ 1 67.9715 2.19
  68.9794 C3HS+ 1 68.9793 0.09
  69.9875 C3H2S+ 1 69.9872 4.94
  70.9953 C3H3S+ 1 70.995 3.88
  74.0154 C6H2+ 1 74.0151 4.52
  75.0236 C6H3+ 1 75.0229 8.53
  77.0385 C6H5+ 1 77.0386 -0.35
  78.0342 C5H4N+ 1 78.0338 4.35
  80.0495 C5H6N+ 1 80.0495 0.62
  80.9798 C4HS+ 1 80.9793 6
  81.9874 C4H2S+ 1 81.9872 3.31
  82.995 C4H3S+ 1 82.995 0.07
  90.0343 C6H4N+ 1 90.0338 4.94
  91.0418 C6H5N+ 1 91.0417 1.78
  92.979 C5HS+ 1 92.9793 -4.12
  94.994 C5H3S+ 1 94.995 -10.08
  96.0033 C5H4S+ 1 96.0028 5.41
  106.9949 C6H3S+ 1 106.995 -0.51
  108.0026 C6H4S+ 1 108.0028 -1.87
  109.0104 C6H5S+ 1 109.0106 -1.99
  122.0055 C6H4NS+ 1 122.0059 -3.15
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.0162 539.1 24
  51.0235 7987.3 357
  53.0388 5447.3 244
  54.0341 422.1 18
  56.9798 268.8 12
  57.9868 249.8 11
  58.9948 238.1 10
  59.9904 2444 109
  62.0154 989.1 44
  63.0233 7541.9 338
  64.0189 8517.9 381
  65.0387 20682.2 926
  67.9717 810.2 36
  68.9794 22290.9 999
  69.9875 1251 56
  70.9953 208.6 9
  74.0154 419.6 18
  75.0236 301.7 13
  77.0385 3468.1 155
  78.0342 214.5 9
  80.0495 4354.5 195
  80.9798 425.6 19
  81.9874 1900.2 85
  82.995 403.8 18
  90.0343 776.2 34
  91.0418 646.3 28
  92.979 1267.6 56
  94.994 775.1 34
  96.0033 720.7 32
  106.9949 336.2 15
  108.0026 1473.4 66
  109.0104 815.1 36
  122.0055 388.4 17
//