ACCESSION: MSBNK-Antwerp_Univ-AN124405
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1261
AC$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 321670.78
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$SPLASH: splash10-0a4i-4900000000-59f06b7c1e623a3c3d77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.038 C4H5+ 1 53.0386 -11.57
  59.9904 CH2NS+ 1 59.9902 3.07
  63.0214 C5H3+ 1 63.0229 -24.63
  64.019 C4H2N+ 1 64.0182 12.15
  65.0386 C5H5+ 1 65.0386 -0.01
  68.9789 C3HS+ 1 68.9793 -6.13
  77.0387 C6H5+ 1 77.0386 1.42
  80.0492 C5H6N+ 1 80.0495 -3.17
  90.0335 C6H4N+ 1 90.0338 -4.08
  91.0411 C6H5N+ 1 91.0417 -5.61
  92.0491 C6H6N+ 1 92.0495 -3.71
  93.0574 C6H7N+ 1 93.0573 1.59
  97.0104 C5H5S+ 1 97.0106 -2.54
  106.9943 C6H3S+ 1 106.995 -6.83
  108.0015 C6H4S+ 1 108.0028 -12.39
  109.0103 C6H5S+ 1 109.0106 -3.5
  110.0172 C6H6S+ 1 110.0185 -11.93
  118.0522 C7H6N2+ 1 118.0525 -2.7
  119.0594 C7H7N2+ 1 119.0604 -8.25
  124.0213 C6H6NS+ 1 124.0215 -1.74
  134.0056 C7H4NS+ 1 134.0059 -2.22
  150.0249 C7H6N2S+ 1 150.0246 2.18
  151.0324 C7H7N2S+ 1 151.0324 -0.33
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.038 781.1 6
  59.9904 291.6 2
  63.0214 569.6 4
  64.019 469.8 4
  65.0386 38070.9 326
  68.9789 5021.3 43
  77.0387 2414.3 20
  80.0492 23480.7 201
  90.0335 2349.9 20
  91.0411 2175.5 18
  92.0491 21626.5 185
  93.0574 1045.6 8
  97.0104 2790.8 23
  106.9943 1096.5 9
  108.0015 890.3 7
  109.0103 116603.3 999
  110.0172 1016.4 8
  118.0522 11613.9 99
  119.0594 215.1 1
  124.0213 37142.9 318
  134.0056 984 8
  150.0249 834.4 7
  151.0324 42729 366
//