ACCESSION: MSBNK-Athens_Univ-AU405706
RECORD_TITLE: 2-Aminobenzothiazole; LC-ESI-QTOF; MS2; CE: RAMP 16.2-24.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 16.2-24.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.018 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 151.0319
MS$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$SPLASH: splash10-0udi-0900000000-d59b84eb9380348529ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0376 C5H5+ 1 65.0386 -15.16
  80.0485 C5H6N+ 1 80.0495 -12.05
  92.0489 C6H6N+ 1 92.0495 -6.62
  93.0551 C5[13]CH6N+ 1 93.0534 18.8
  109.0116 C6H5S+ 1 109.0106 9.12
  110.0146 C5[13]CH5S+ 1 110.0146 0.28
  118.0517 C7H6N2+ 1 118.0525 -6.95
  124.0209 C6H6NS+ 1 124.0215 -4.94
  125.0238 C5[13]CH6NS+ 1 125.0254 -12.89
  151.032 C7H7N2S+ 1 151.0324 -2.95
  152.0342 C6[13]CH7N2S+ 1 152.0363 -14.18
  153.0274 C7H7N2[34]S+ 1 153.0288 -9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0376 12136 12
  80.0485 14164 14
  92.0489 64848 66
  93.0551 6076 6
  109.0116 117348 119
  110.0146 6504 6
  118.0517 14252 14
  124.0209 117976 120
  125.0238 7736 7
  151.032 979140 999
  152.0342 80456 82
  153.0274 38280 39
//