ACCESSION: MSBNK-Eawag-EQ337509
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 152.0164
MS$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$SPLASH: splash10-02u0-9000000000-3ef8e6035da99f198a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.66
  52.0182 C3H2N+ 1 52.0182 0.66
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.18
  54.01 C3H2O+ 1 54.01 -0.3
  54.0339 C3H4N+ 1 54.0338 0.64
  54.0464 C4H6+ 1 54.0464 0.71
  55.0179 C3H3O+ 1 55.0178 0.16
  56.0495 C3H6N+ 1 56.0495 0.79
  57.9872 C2H2S+ 1 57.9872 0.3
  58.995 C2H3S+ 1 58.995 -0.3
  59.9665 COS+ 1 59.9664 0.55
  61.0073 C5H+ 1 61.0073 0.22
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.53
  64.0182 C4H2N+ 1 64.0182 0.38
  64.0308 C5H4+ 1 64.0308 0.44
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.28
  67.0417 C4H5N+ 1 67.0417 0.29
  67.9893 C3O2+ 1 67.9893 0.43
  68.9794 C3HS+ 1 68.9793 0.18
  69.9872 C3H2S+ 1 69.9872 0.11
  70.995 C3H3S+ 1 70.995 -0.11
  74.0151 C6H2+ 1 74.0151 -0.43
  75.0229 C6H3+ 1 75.0229 -0.22
  76.0182 C5H2N+ 1 76.0182 -0.2
  76.0308 C6H4+ 1 76.0308 0.51
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0338 C5H4N+ 1 78.0338 -0.07
  78.0464 C6H6+ 1 78.0464 0.11
  79.0416 C5H5N+ 1 79.0417 -0.26
  80.0495 C5H6N+ 1 80.0495 -0.2
  80.9793 C4HS+ 1 80.9793 -0.34
  81.0335 C5H5O+ 1 81.0335 0.23
  81.9872 C4H2S+ 1 81.9872 -0.03
  82.995 C4H3S+ 1 82.995 0.39
  90.0339 C6H4N+ 1 90.0338 0.6
  91.0417 C6H5N+ 1 91.0417 0.54
  92.0371 C5H4N2+ 1 92.0369 1.74
  92.0495 C6H6N+ 1 92.0495 0.59
  92.9794 C5HS+ 1 92.9793 0.57
  93.9746 C4NS+ 1 93.9746 0.04
  94.995 C5H3S+ 1 94.995 0.03
  96.0029 C5H4S+ 1 96.0028 0.81
  96.0443 C5H6NO+ 1 96.0444 -0.63
  97.0107 C5H5S+ 1 97.0106 0.64
  105.0449 C6H5N2+ 1 105.0447 1.29
  106.995 C6H3S+ 1 106.995 0.12
  108.0028 C6H4S+ 1 108.0028 0.16
  108.0444 C6H6NO+ 1 108.0444 0.18
  109.0107 C6H5S+ 1 109.0106 0.66
  119.0366 C7H5NO+ 1 119.0366 0.38
  122.0059 C6H4NS+ 1 122.0059 -0.3
  124.0218 C6H6NS+ 1 124.0215 2.04
  132.998 C7H3NS+ 1 132.9981 -0.76
  134.0059 C7H4NS+ 1 134.0059 0.1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 912185.4 32
  51.023 933289.1 33
  52.0182 820504.3 29
  53.0022 2265366 81
  53.0386 12422490 446
  53.9975 370635.2 13
  54.01 80870 2
  54.0339 338454.1 12
  54.0464 1019292.6 36
  55.0179 499769 17
  56.0495 211860.9 7
  57.9872 429799.9 15
  58.995 170878 6
  59.9665 185192 6
  61.0073 362710.6 13
  62.0151 2264153.5 81
  63.023 23614460 848
  64.0182 10225319 367
  64.0308 6848879 246
  65.0386 27811904 999
  66.0464 159301.1 5
  67.0417 609533.8 21
  67.9893 455992 16
  68.9794 16530747 593
  69.9872 536473.6 19
  70.995 521994.4 18
  74.0151 271323.9 9
  75.0229 192850.9 6
  76.0182 183701.2 6
  76.0308 81344.8 2
  77.0385 472614.6 16
  78.0338 198773.8 7
  78.0464 164923.8 5
  79.0416 66049 2
  80.0495 22435006 805
  80.9793 444731.1 15
  81.0335 560619.4 20
  81.9872 1236175.2 44
  82.995 504829.6 18
  90.0339 6306314 226
  91.0417 7563604.5 271
  92.0371 80935.5 2
  92.0495 177555.6 6
  92.9794 1179805.5 42
  93.9746 215458.8 7
  94.995 462201 16
  96.0029 516395.6 18
  96.0443 280994.6 10
  97.0107 1701896.2 61
  105.0449 274617.9 9
  106.995 585891.3 21
  108.0028 1805354 64
  108.0444 157048.2 5
  109.0107 1353873.2 48
  119.0366 630900.9 22
  122.0059 169271.7 6
  124.0218 56277.4 2
  132.998 357180.3 12
  134.0059 88853.3 3
//