ACCESSION: MSBNK-Eawag-EQ337559
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3375

CH$NAME: 2-Hydroxybenzothiazole
CH$NAME: 2-Benzothiazolol
CH$NAME: 3H-1,3-benzothiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅NOS
CH$EXACT_MASS: 151.00918
CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.0018
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0019
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-9000000000-8bc303161ceed3b6b6ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.05
  56.9805 C2HS- 1 56.9804 0.45
  80.9804 C4HS- 1 80.9804 -0.18
  81.9758 C3NS- 1 81.9757 1.05
  90.035 C6H4N- 1 90.0349 0.53
  104.9804 C6HS- 1 104.9804 -0.04
  106.9961 C6H3S- 1 106.9961 0.14
  120.9993 C6H3NS- 1 120.9992 1.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0036 44076.1 82
  56.9805 533758.8 999
  80.9804 99486.7 186
  81.9758 27076 50
  90.035 105491.5 197
  104.9804 7431.8 13
  106.9961 15205.3 28
  120.9993 33570.3 62
//