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MassBank Record: MSBNK-Antwerp_Univ-AN124403

2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN124403
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1446
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 151.0326
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 337367.3
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$SPLASH: splash10-0udi-0900000000-ab0d204d6a77c5dd22e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.45
  68.9807 C3HS+ 1 68.9793 20.23
  77.038 C6H5+ 1 77.0386 -7.78
  80.049 C5H6N+ 1 80.0495 -5.39
  90.0322 C6H4N+ 1 90.0338 -18.41
  91.0414 C6H5N+ 1 91.0417 -2.83
  92.0494 C6H6N+ 1 92.0495 -0.88
  93.0579 C6H7N+ 1 93.0573 5.92
  97.0112 C5H5S+ 1 97.0106 5.98
  109.0104 C6H5S+ 1 109.0106 -2.5
  118.0524 C7H6N2+ 1 118.0525 -1.6
  124.0214 C6H6NS+ 1 124.0215 -1.41
  134.005 C7H4NS+ 1 134.0059 -6.86
  151.0321 C7H7N2S+ 1 151.0324 -2.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0383 5544.1 25
  68.9807 482.6 2
  77.038 370.8 1
  80.049 6393.5 29
  90.0322 393 1
  91.0414 508 2
  92.0494 16944 78
  93.0579 579.4 2
  97.0112 757.3 3
  109.0104 36881.8 171
  118.0524 3932.8 18
  124.0214 40634.7 188
  134.005 377.6 1
  151.0321 215111.8 999
//

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