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MassBank Record: MSBNK-Antwerp_Univ-AN124407

2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M+H]+

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

ACCESSION: MSBNK-Antwerp_Univ-AN124407
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1486
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.150 min

MS$FOCUSED_ION: BASE_PEAK 151.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 253184.51
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$SPLASH: splash10-066r-9400000000-c4fe29090d9771a7bce5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.49
  53.0388 C4H5+ 1 53.0386 4.78
  59.9905 CH2NS+ 1 59.9902 4.59
  63.0234 C5H3+ 1 63.0229 7.16
  64.019 C4H2N+ 1 64.0182 13.25
  65.0386 C5H5+ 1 65.0386 -0.21
  66.0458 C5H6+ 1 66.0464 -8.94
  68.9793 C3HS+ 1 68.9793 -0.89
  77.0385 C6H5+ 1 77.0386 -0.57
  80.0496 C5H6N+ 1 80.0495 1.8
  82.9952 C4H3S+ 1 82.995 2.74
  90.0333 C6H4N+ 1 90.0338 -5.86
  91.0416 C6H5N+ 1 91.0417 -0.83
  92.0494 C6H6N+ 1 92.0495 -1.32
  93.0578 C6H7N+ 1 93.0573 5.58
  96.0024 C5H4S+ 1 96.0028 -4.82
  97.0103 C5H5S+ 1 97.0106 -3.46
  106.995 C6H3S+ 1 106.995 0.09
  108.0028 C6H4S+ 1 108.0028 -0.24
  109.0107 C6H5S+ 1 109.0106 0.67
  118.0527 C7H6N2+ 1 118.0525 1.67
  123.0142 C6H5NS+ 1 123.0137 3.53
  124.0215 C6H6NS+ 1 124.0215 -0.59
  134.0066 C7H4NS+ 1 134.0059 4.88
  150.0225 C7H6N2S+ 1 150.0246 -13.98
  151.0319 C7H7N2S+ 1 151.0324 -3.84
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.023 1335.1 15
  53.0388 2464.4 28
  59.9905 338.6 3
  63.0234 3360.2 39
  64.019 961.1 11
  65.0386 86005.7 999
  66.0458 904.9 10
  68.9793 10453.4 121
  77.0385 7209.7 83
  80.0496 30066 349
  82.9952 869.2 10
  90.0333 4138.3 48
  91.0416 5333.5 61
  92.0494 4740.6 55
  93.0578 793.6 9
  96.0024 272 3
  97.0103 4143.7 48
  106.995 736.8 8
  108.0028 2709.5 31
  109.0107 56835.4 660
  118.0527 7903.4 91
  123.0142 425.7 4
  124.0215 10399.4 120
  134.0066 690.1 8
  150.0225 225.6 2
  151.0319 3792.4 44
//

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