ACCESSION: MSBNK-Athens_Univ-AU405711
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4057

CH$NAME: 2-Aminobenzothiazole
CH$NAME: 1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆N₂S
CH$EXACT_MASS: 150.0251692
CH$SMILES: c1ccc2c(c1)nc(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$LINK: PUBCHEM CID:8706
CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8382
CH$LINK: COMPTOX DTXSID1024467

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.615 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 151.0337
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0g4i-0900000000-22c3e244e4d9fe6d4502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0031 C6H4S+ 1 108.0028 2.51
  109.0109 C6H5S+ 1 109.0106 2.71
  118.0531 C7H6N2+ 1 118.0525 4.43
  119.0566 C6[13]CH6N2+ 1 119.0565 1.22
  122.0067 C6H4NS+ 1 122.0059 6.66
  123.0139 C6H5NS+ 1 123.0137 1.59
  124.0218 C6H6NS+ 1 124.0215 2.25
  125.0237 C5[13]CH6NS+ 1 125.0254 -14.08
  126.0179 C6H6N[34]S+ 1 126.0179 0.08
  132.9985 C7H3NS+ 1 132.9981 3.58
  134.0068 C7H4NS+ 1 134.0059 6.58
  135.0119 C7H5NS+ 1 135.0137 -13.13
  150.0255 C7H6N2S+ 1 150.0246 6.12
  151.0326 C7H7N2S+ 1 151.0324 0.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.0031 788 58
  109.0109 2380 175
  118.0531 10344 762
  119.0566 1188 87
  122.0067 2612 192
  123.0139 2348 173
  124.0218 13544 999
  125.0237 1112 82
  126.0179 1000 73
  132.9985 3320 244
  134.0068 3736 275
  135.0119 976 71
  150.0255 2764 203
  151.0326 6868 506
//