ACCESSION: MSBNK-Antwerp_Univ-AN124411
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1476
AC$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 148165.95
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$SPLASH: splash10-014i-9000000000-c687d187abcc5969903a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 11.64
  53.0391 C4H5+ 1 53.0386 10.34
  58.9954 C2H3S+ 1 58.995 6.67
  59.9903 CH2NS+ 1 59.9902 0.3
  62.0153 C5H2+ 1 62.0151 2.56
  63.0233 C5H3+ 1 63.0229 5.42
  64.0185 C4H2N+ 1 64.0182 5.28
  64.0293 C5H4+ 1 64.0308 -22.17
  65.0388 C5H5+ 1 65.0386 3.83
  66.0449 C5H6+ 1 66.0464 -22.66
  67.0406 C4H5N+ 1 67.0417 -16.17
  67.9714 C3S+ 1 67.9715 -2.25
  68.9795 C3HS+ 1 68.9793 2.43
  69.9874 C3H2S+ 1 69.9872 2.9
  70.9934 C3H3S+ 1 70.995 -22.93
  74.0138 C6H2+ 1 74.0151 -17.26
  75.0217 C6H3+ 1 75.0229 -15.77
  77.0387 C6H5+ 1 77.0386 2.06
  80.0495 C5H6N+ 1 80.0495 0.16
  80.9802 C4HS+ 1 80.9793 11.08
  81.9876 C4H2S+ 1 81.9872 4.91
  82.9938 C4H3S+ 1 82.995 -14.52
  90.0339 C6H4N+ 1 90.0338 1.33
  91.0418 C6H5N+ 1 91.0417 1.38
  92.0489 C6H6N+ 1 92.0495 -6.16
  92.9789 C5HS+ 1 92.9793 -5.09
  93.9755 C4NS+ 1 93.9746 9.8
  94.9943 C5H3S+ 1 94.995 -7.56
  96.0025 C5H4S+ 1 96.0028 -2.91
  97.0113 C5H5S+ 1 97.0106 6.25
  106.9955 C6H3S+ 1 106.995 4.46
  108.0029 C6H4S+ 1 108.0028 0.66
  109.0104 C6H5S+ 1 109.0106 -2.42
  118.0512 C7H6N2+ 1 118.0525 -11.45
  122.005 C6H4NS+ 1 122.0059 -6.95
  124.0212 C6H6NS+ 1 124.0215 -3.14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.0235 6873.7 143
  53.0391 6307.9 131
  58.9954 337.9 7
  59.9903 1205.2 25
  62.0153 1242.7 25
  63.0233 5783.9 120
  64.0185 5712.8 119
  64.0293 2013.2 42
  65.0388 47805.6 999
  66.0449 547 11
  67.0406 681.5 14
  67.9714 545.7 11
  68.9795 20924.1 437
  69.9874 663.5 13
  70.9934 757.9 15
  74.0138 356.6 7
  75.0217 252.2 5
  77.0387 9818.7 205
  80.0495 10416.8 217
  80.9802 565.5 11
  81.9876 997.5 20
  82.9938 477.1 9
  90.0339 2151.1 44
  91.0418 2134.8 44
  92.0489 436.6 9
  92.9789 923.2 19
  93.9755 255 5
  94.9943 370.7 7
  96.0025 1032.2 21
  97.0113 906.4 18
  106.9955 306.2 6
  108.0029 2829.9 59
  109.0104 5442.5 113
  118.0512 746.5 15
  122.005 260.4 5
  124.0212 305.3 6
//