ACCESSION: MSBNK-Antwerp_Univ-AN124406
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1423
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 151.0327
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 299644.18
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$SPLASH: splash10-0aor-8900000000-e6bf47198ae84d017ce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0236 C4H3+ 1 51.0229 13.8
  53.0384 C4H5+ 1 53.0386 -3.56
  56.0484 C3H6N+ 1 56.0495 -18.68
  59.9902 CH2NS+ 1 59.9902 -0.44
  63.023 C5H3+ 1 63.0229 0.48
  64.0181 C4H2N+ 1 64.0182 -0.59
  64.0304 C5H4+ 1 64.0308 -4.92
  65.0386 C5H5+ 1 65.0386 0.88
  66.0454 C5H6+ 1 66.0464 -14.82
  68.9791 C3HS+ 1 68.9793 -3.86
  69.9856 C3H2S+ 1 69.9872 -22.36
  77.0385 C6H5+ 1 77.0386 -1.63
  80.0494 C5H6N+ 1 80.0495 -1.55
  81.9884 C4H2S+ 1 81.9872 15.35
  82.9954 C4H3S+ 1 82.995 4.79
  90.0331 C6H4N+ 1 90.0338 -8.47
  91.0414 C6H5N+ 1 91.0417 -2.65
  92.0491 C6H6N+ 1 92.0495 -4.36
  93.0569 C6H7N+ 1 93.0573 -4.18
  97.0105 C5H5S+ 1 97.0106 -1.02
  106.0525 C6H6N2+ 1 106.0525 -0.62
  106.9943 C6H3S+ 1 106.995 -6.85
  108.0026 C6H4S+ 1 108.0028 -2.17
  109.0102 C6H5S+ 1 109.0106 -3.74
  118.0521 C7H6N2+ 1 118.0525 -3.59
  119.0607 C7H7N2+ 1 119.0604 3.1
  123.0137 C6H5NS+ 1 123.0137 -0.36
  124.0213 C6H6NS+ 1 124.0215 -1.77
  134.0049 C7H4NS+ 1 134.0059 -7.72
  150.0243 C7H6N2S+ 1 150.0246 -2.2
  151.0321 C7H7N2S+ 1 151.0324 -2.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0236 385.5 4
  53.0384 1788.5 18
  56.0484 210.3 2
  59.9902 226.7 2
  63.023 1300.9 13
  64.0181 776.8 8
  64.0304 361.2 3
  65.0386 67107.3 709
  66.0454 730.8 7
  68.9791 5783.6 61
  69.9856 257.6 2
  77.0385 3953.1 41
  80.0494 32587.3 344
  81.9884 251.5 2
  82.9954 644.1 6
  90.0331 3146.5 33
  91.0414 4595.9 48
  92.0491 11135.7 117
  93.0569 2069.3 21
  97.0105 3024.1 31
  106.0525 261.2 2
  106.9943 871.7 9
  108.0026 2093.1 22
  109.0102 94504.7 999
  118.0521 13168.7 139
  119.0607 318.4 3
  123.0137 699 7
  124.0213 22937.7 242
  134.0049 933.3 9
  150.0243 411.6 4
  151.0321 14988.3 158
//