ACCESSION: MSBNK-Antwerp_Univ-AN124404
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1455
AC$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 339813.94
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$SPLASH: splash10-0zfr-2900000000-7161421cb51794f825aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.05
  53.0381 C4H5+ 1 53.0386 -9.29
  63.023 C5H3+ 1 63.0229 1.96
  65.0385 C5H5+ 1 65.0386 -0.46
  68.9796 C3HS+ 1 68.9793 4.06
  77.0378 C6H5+ 1 77.0386 -9.68
  80.0493 C5H6N+ 1 80.0495 -1.99
  82.9948 C4H3S+ 1 82.995 -1.9
  90.0326 C6H4N+ 1 90.0338 -13.1
  91.0412 C6H5N+ 1 91.0417 -5.5
  92.0491 C6H6N+ 1 92.0495 -3.77
  93.0565 C6H7N+ 1 93.0573 -8.6
  97.0102 C5H5S+ 1 97.0106 -4.93
  108.0004 C6H4S+ 1 108.0028 -22.22
  109.0103 C6H5S+ 1 109.0106 -3.58
  117.0452 C7H5N2+ 1 117.0447 4.07
  118.0523 C7H6N2+ 1 118.0525 -2.43
  119.0594 C7H7N2+ 1 119.0604 -8.18
  124.0215 C6H6NS+ 1 124.0215 -0.56
  134.0065 C7H4NS+ 1 134.0059 4.44
  150.0246 C7H6N2S+ 1 150.0246 0.09
  151.0322 C7H7N2S+ 1 151.0324 -1.82
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.023 206.7 1
  53.0381 504.1 4
  63.023 243 1
  65.0385 16894.8 136
  68.9796 1328.8 10
  77.0378 458.9 3
  80.0493 13761.5 111
  82.9948 238 1
  90.0326 1111.4 9
  91.0412 1399.9 11
  92.0491 24061.3 195
  93.0565 1222.9 9
  97.0102 1242.1 10
  108.0004 453.8 3
  109.0103 86187 698
  117.0452 220.7 1
  118.0523 10251.1 83
  119.0594 493.3 3
  124.0215 47776.7 387
  134.0065 675.8 5
  150.0246 584.2 4
  151.0322 123263 999
//