ACCESSION: MSBNK-Antwerp_Univ-AN124412
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1460
AC$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 121538.66
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$SPLASH: splash10-014i-9000000000-40b7333a3e6d7bbbafd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0154 C4H2+ 1 50.0151 5.08
  51.0235 C4H3+ 1 51.0229 10.33
  52.0301 C4H4+ 1 52.0308 -12.1
  53.0392 C4H5+ 1 53.0386 11.16
  54.0341 C3H4N+ 1 54.0338 4.7
  57.9869 C2H2S+ 1 57.9872 -4.08
  59.9907 CH2NS+ 1 59.9902 7.06
  62.0162 C5H2+ 1 62.0151 17.19
  63.0234 C5H3+ 1 63.0229 7.15
  64.0187 C4H2N+ 1 64.0182 8.64
  64.0298 C5H4+ 1 64.0308 -15.57
  65.0388 C5H5+ 1 65.0386 3.44
  66.0469 C5H6+ 1 66.0464 6.87
  67.0409 C4H5N+ 1 67.0417 -10.82
  67.971 C3S+ 1 67.9715 -7.61
  68.9794 C3HS+ 1 68.9793 1.31
  69.9872 C3H2S+ 1 69.9872 0.32
  75.0229 C6H3+ 1 75.0229 0.03
  76.017 C5H2N+ 1 76.0182 -15.34
  77.0386 C6H5+ 1 77.0386 -0.21
  79.0415 C5H5N+ 1 79.0417 -1.29
  80.0498 C5H6N+ 1 80.0495 3.7
  80.9789 C4HS+ 1 80.9793 -6.07
  81.9876 C4H2S+ 1 81.9872 5.52
  82.995 C4H3S+ 1 82.995 0.61
  90.0338 C6H4N+ 1 90.0338 -0.29
  91.0416 C6H5N+ 1 91.0417 -0.47
  92.9794 C5HS+ 1 92.9793 0.48
  93.0577 C6H7N+ 1 93.0573 4.83
  93.9751 C4NS+ 1 93.9746 4.96
  94.9952 C5H3S+ 1 94.995 2
  96.0036 C5H4S+ 1 96.0028 7.85
  97.0105 C5H5S+ 1 97.0106 -1.51
  105.9861 C6H2S+ 1 105.9872 -10.25
  106.994 C6H3S+ 1 106.995 -9.57
  108.0028 C6H4S+ 1 108.0028 0.1
  109.0104 C6H5S+ 1 109.0106 -2.52
  118.0524 C7H6N2+ 1 118.0525 -0.98
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0154 456.5 12
  51.0235 7002.1 188
  52.0301 312.2 8
  53.0392 7447.3 200
  54.0341 408 10
  57.9869 495.1 13
  59.9907 2183.2 58
  62.0162 739.9 19
  63.0234 6135.6 164
  64.0187 4588.1 123
  64.0298 1402.6 37
  65.0388 37154.2 999
  66.0469 766 20
  67.0409 251.7 6
  67.971 210 5
  68.9794 21722.6 584
  69.9872 226.6 6
  75.0229 328.7 8
  76.017 294.6 7
  77.0386 4644.8 124
  79.0415 404.9 10
  80.0498 5694.3 153
  80.9789 565.1 15
  81.9876 1455.1 39
  82.995 1018.9 27
  90.0338 1753.2 47
  91.0416 1709.3 45
  92.9794 758.8 20
  93.0577 210.3 5
  93.9751 203.5 5
  94.9952 369.1 9
  96.0036 734.3 19
  97.0105 328 8
  105.9861 299.3 8
  106.994 282.2 7
  108.0028 1749.9 47
  109.0104 2628.9 70
  118.0524 648.2 17
//