ACCESSION: MSBNK-Athens_Univ-AU405906
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4059

CH$NAME: 2-Hydroxybenzothiazole
CH$NAME: 2(3H)-Benzothiazolone
CH$NAME: 3H-1,3-benzothiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.00918478
CH$SMILES: O=C1NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
CH$LINK: CAS 934-34-9
CH$LINK: CHEBI 115196
CH$LINK: PUBCHEM CID:13625
CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13036
CH$LINK: COMPTOX DTXSID6061315

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.4 eV
AC$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 6.497 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$FOCUSED_ION: BASE_PEAK 152.0154
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-6ad882b93c6416ef815a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0382 C5H5+ 1 65.0386 -6.2
  80.0495 C5H6N+ 1 80.0495 0.43
  92.0493 C6H6N+ 1 92.0495 -2.35
  109.0109 C6H5S+ 1 109.0106 2.23
  119.0362 C7H5NO+ 1 119.0366 -3.3
  124.0205 C6H6NS+ 1 124.0215 -8.46
  125.0239 C5[13]CH6NS+ 1 125.0254 -12.12
  126.0162 C6H6N[34]S+ 1 126.0179 -13.64
  134.0048 C7H4NS+ 1 134.0059 -8.42
  152.0153 C7H6NOS+ 1 152.0165 -7.64
  153.0181 C6[13]CH6NOS+ 1 153.0204 -15.05
  154.0107 C7H6NO[34]S+ 1 154.0128 -13.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0382 352 5
  80.0495 392 6
  92.0493 632 9
  109.0109 556 8
  119.0362 2760 42
  124.0205 6432 99
  125.0239 612 9
  126.0162 336 5
  134.0048 840 13
  152.0153 64312 999
  153.0181 4552 70
  154.0107 1468 22
//