ACCESSION: MSBNK-Athens_Univ-AU405710
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1.616 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$FOCUSED_ION: BASE_PEAK 151.0341
MS$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$SPLASH: splash10-0uk9-0900000000-3a6fc12c08735fb361b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0041 C6H4S+ 1 108.0028 11.53
  109.0113 C6H5S+ 1 109.0106 6.23
  118.0531 C7H6N2+ 1 118.0525 5.01
  119.0578 C6[13]CH6N2+ 1 119.0565 11.3
  122.0065 C6H4NS+ 1 122.0059 4.71
  123.0144 C6H5NS+ 1 123.0137 5.8
  124.0223 C6H6NS+ 1 124.0215 6.13
  125.0253 C5[13]CH6NS+ 1 125.0254 -1.43
  126.0174 C6H6N[34]S+ 1 126.0179 -3.96
  132.999 C7H3NS+ 1 132.9981 7.28
  134.0062 C7H4NS+ 1 134.0059 2.48
  135.0132 C7H5NS+ 1 135.0137 -4.2
  150.0252 C7H6N2S+ 1 150.0246 3.98
  151.0332 C7H7N2S+ 1 151.0324 5.25
  152.0357 C6[13]CH7N2S+ 1 152.0363 -4.25
  153.0291 C7H7N2[34]S+ 1 153.0288 1.99
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  108.0041 1440 13
  109.0113 13876 128
  118.0531 49244 457
  119.0578 5400 50
  122.0065 2004 18
  123.0144 5392 50
  124.0223 102800 955
  125.0253 7960 73
  126.0174 5360 49
  132.999 4940 45
  134.0062 12984 120
  135.0132 2924 27
  150.0252 11304 105
  151.0332 107480 999
  152.0357 9432 87
  153.0291 6232 57
//