ACCESSION: MSBNK-Eawag-EQ337505
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 152.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
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$SPLASH: splash10-0uk9-4900000000-5d3128908609894f0480
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  63.0228 C5H3+ 1 63.0229 -1.53
  65.0386 C5H5+ 1 65.0386 0.05
  68.9792 C3HS+ 1 68.9793 -2.57
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0336 C5H5O+ 1 81.0335 1.47
  90.0339 C6H4N+ 1 90.0338 0.49
  91.0417 C6H5N+ 1 91.0417 0.43
  92.0495 C6H6N+ 1 92.0495 0.05
  97.0107 C5H5S+ 1 97.0106 0.23
  108.0027 C6H4S+ 1 108.0028 -0.76
  108.0445 C6H6NO+ 1 108.0444 0.65
  109.0107 C6H5S+ 1 109.0106 0.21
  119.0366 C7H5NO+ 1 119.0366 0.38
  124.0216 C6H6NS+ 1 124.0215 0.27
  134.0059 C7H4NS+ 1 134.0059 -0.05
  136.0394 C7H6NO2+ 1 136.0393 0.85
  146.0348 C7H4N3O+ 1 146.0349 -0.6
  151.0086 C7H5NOS+ 1 151.0086 -0.57
  152.0164 C7H6NOS+ 1 152.0165 -0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 369749.9 2
  63.0228 269720.1 2
  65.0386 15744116 121
  68.9792 468925.2 3
  80.0494 38467376 296
  81.0336 368358.7 2
  90.0339 6393762.5 49
  91.0417 2389738.8 18
  92.0495 59018936 455
  97.0107 8060351 62
  108.0027 249911.5 1
  108.0445 178541.9 1
  109.0107 33465326 258
  119.0366 38515800 297
  124.0216 75493368 582
  134.0059 4038468.2 31
  136.0394 390551.4 3
  146.0348 915032.2 7
  151.0086 230512.9 1
  152.0164 129476728 999
//