ACCESSION: MSBNK-Eawag-EQ337507
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-015c-9200000000-1a2eb07635568e5d3e25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.03
  51.0229 C4H3+ 1 51.0229 -0.52
  52.0181 C3H2N+ 1 52.0182 -1.07
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 0.44
  54.0464 C4H6+ 1 54.0464 0.16
  56.0495 C3H6N+ 1 56.0495 -0.1
  62.0151 C5H2+ 1 62.0151 -0.35
  63.0229 C5H3+ 1 63.0229 0.06
  64.0182 C4H2N+ 1 64.0182 -0.09
  64.0307 C5H4+ 1 64.0308 -0.02
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0417 C4H5N+ 1 67.0417 0.29
  67.9892 C3O2+ 1 67.9893 -1.19
  68.9793 C3HS+ 1 68.9793 -0.4
  70.995 C3H3S+ 1 70.995 0.46
  77.0385 C6H5+ 1 77.0386 -1.25
  78.0338 C5H4N+ 1 78.0338 -0.58
  78.0464 C6H6+ 1 78.0464 0.49
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0335 C5H5O+ 1 81.0335 -0.01
  81.9872 C4H2S+ 1 81.9872 0.34
  82.9949 C4H3S+ 1 82.995 -0.93
  90.0339 C6H4N+ 1 90.0338 0.49
  91.0417 C6H5N+ 1 91.0417 0.21
  92.0495 C6H6N+ 1 92.0495 -0.06
  92.9793 C5HS+ 1 92.9793 -0.08
  96.0028 C5H4S+ 1 96.0028 0.29
  96.0443 C5H6NO+ 1 96.0444 -0.52
  97.0107 C5H5S+ 1 97.0106 0.23
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.0286 C6H4NO+ 1 106.0287 -1.23
  106.995 C6H3S+ 1 106.995 -0.07
  108.0028 C6H4S+ 1 108.0028 -0.39
  108.0443 C6H6NO+ 1 108.0444 -0.46
  109.0107 C6H5S+ 1 109.0106 0.21
  110.0186 C6H6S+ 1 110.0185 1.07
  119.0366 C7H5NO+ 1 119.0366 0.46
  122.006 C6H4NS+ 1 122.0059 1.09
  123.0137 C6H5NS+ 1 123.0137 -0.09
  124.0216 C6H6NS+ 1 124.0215 0.43
  132.998 C7H3NS+ 1 132.9981 -0.24
  134.0059 C7H4NS+ 1 134.0059 -0.05
  135.0011 C6H3N2S+ 1 135.0011 -0.41
  146.0347 C7H4N3O+ 1 146.0349 -1.01
  150.0008 C7H4NOS+ 1 150.0008 0.06
  152.0165 C7H6NOS+ 1 152.0165 0.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.015 99339 1
  51.0229 102816.8 1
  52.0181 99134.1 1
  53.0022 534420.9 6
  53.0386 6198269.5 78
  54.0464 594958.2 7
  56.0495 187542.7 2
  62.0151 246489.6 3
  63.0229 9698871 122
  64.0182 2014407.6 25
  64.0307 2799960.5 35
  65.0386 59785964 754
  67.0417 622330.4 7
  67.9892 98948.9 1
  68.9793 6302270.5 79
  70.995 81393.8 1
  77.0385 213815 2
  78.0338 216211.7 2
  78.0464 226447.1 2
  80.0494 79138512 999
  81.0335 1223904.9 15
  81.9872 91760.1 1
  82.9949 491557.5 6
  90.0339 24164840 305
  91.0417 27487790 346
  92.0495 10973641 138
  92.9793 537885.4 6
  96.0028 612323.8 7
  96.0443 500098 6
  97.0107 11459696 144
  105.0448 97926.8 1
  106.0286 82947.9 1
  106.995 2685768.5 33
  108.0028 1917445.6 24
  108.0443 569405.9 7
  109.0107 22527002 284
  110.0186 88434.6 1
  119.0366 21433258 270
  122.006 104514.4 1
  123.0137 287393.2 3
  124.0216 11928977 150
  132.998 619666.6 7
  134.0059 4753951.5 60
  135.0011 211390.5 2
  146.0347 171481.4 2
  150.0008 85143.3 1
  152.0165 4616479.5 58
//