ACCESSION: MSBNK-Eawag-EQ337508
RECORD_TITLE: 2-Hydroxybenzothiazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-02u3-9000000000-a017834a6795157e08e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 1.05
  52.0182 C3H2N+ 1 52.0182 0.09
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 1.11
  54.01 C3H2O+ 1 54.01 0.26
  54.0338 C3H4N+ 1 54.0338 0.27
  54.0464 C4H6+ 1 54.0464 0.34
  55.0179 C3H3O+ 1 55.0178 0.34
  56.0495 C3H6N+ 1 56.0495 0.44
  57.9872 C2H2S+ 1 57.9872 0.47
  58.995 C2H3S+ 1 58.995 0.72
  59.9665 COS+ 1 59.9664 0.38
  61.0073 C5H+ 1 61.0073 -0.11
  62.0151 C5H2+ 1 62.0151 -0.35
  63.023 C5H3+ 1 63.0229 0.37
  64.0182 C4H2N+ 1 64.0182 0.38
  64.0308 C5H4+ 1 64.0308 0.29
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.18
  67.0417 C4H5N+ 1 67.0417 0.29
  67.9893 C3O2+ 1 67.9893 0.43
  68.9793 C3HS+ 1 68.9793 0.04
  69.9871 C3H2S+ 1 69.9872 -0.75
  70.995 C3H3S+ 1 70.995 0.18
  74.0151 C6H2+ 1 74.0151 0.12
  75.0229 C6H3+ 1 75.0229 0.18
  76.0181 C5H2N+ 1 76.0182 -0.73
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0338 C5H4N+ 1 78.0338 -0.2
  78.0464 C6H6+ 1 78.0464 0.11
  79.0416 C5H5N+ 1 79.0417 -0.13
  80.0494 C5H6N+ 1 80.0495 -0.32
  80.9794 C4HS+ 1 80.9793 1.02
  81.0335 C5H5O+ 1 81.0335 0.23
  81.9872 C4H2S+ 1 81.9872 0.34
  82.995 C4H3S+ 1 82.995 0.03
  90.0339 C6H4N+ 1 90.0338 0.83
  91.0417 C6H5N+ 1 91.0417 0.43
  92.037 C5H4N2+ 1 92.0369 0.55
  92.0495 C6H6N+ 1 92.0495 0.26
  92.9794 C5HS+ 1 92.9793 0.13
  93.9747 C4NS+ 1 93.9746 1.1
  94.9951 C5H3S+ 1 94.995 0.66
  96.0028 C5H4S+ 1 96.0028 0.29
  96.0444 C5H6NO+ 1 96.0444 -0.11
  97.0107 C5H5S+ 1 97.0106 0.64
  105.0447 C6H5N2+ 1 105.0447 0.24
  106.0287 C6H4NO+ 1 106.0287 0
  106.995 C6H3S+ 1 106.995 0.02
  108.0028 C6H4S+ 1 108.0028 0.16
  108.0444 C6H6NO+ 1 108.0444 0.46
  109.0107 C6H5S+ 1 109.0106 0.48
  119.0366 C7H5NO+ 1 119.0366 0.63
  122.0058 C6H4NS+ 1 122.0059 -0.38
  123.0137 C6H5NS+ 1 123.0137 -0.26
  124.0216 C6H6NS+ 1 124.0215 0.75
  132.9981 C7H3NS+ 1 132.9981 0.29
  134.006 C7H4NS+ 1 134.0059 0.4
  152.0165 C7H6NOS+ 1 152.0165 0.26
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  50.0151 406230.3 7
  51.023 330844.9 6
  52.0182 391066.7 7
  53.0022 1177751.5 23
  53.0386 10880466 213
  53.9975 334946 6
  54.01 88841.7 1
  54.0338 192840.2 3
  54.0464 1094132.9 21
  55.0179 182705.8 3
  56.0495 286406.1 5
  57.9872 226304.3 4
  58.995 74023.7 1
  59.9665 82207.5 1
  61.0073 224217.4 4
  62.0151 886680.9 17
  63.023 20076636 394
  64.0182 6463731.5 127
  64.0308 7339162.5 144
  65.0386 50814604 999
  66.0464 172267.5 3
  67.0417 741557.5 14
  67.9893 359392.2 7
  68.9793 11736767 230
  69.9871 203208.1 3
  70.995 369960.3 7
  74.0151 53059.1 1
  75.0229 98645.7 1
  76.0181 83684 1
  76.0307 57180.7 1
  77.0385 421267.4 8
  78.0338 175854.1 3
  78.0464 159889.8 3
  79.0416 71283.9 1
  80.0494 49844972 979
  80.9794 69854 1
  81.0335 994845.9 19
  81.9872 746515.5 14
  82.995 643201.1 12
  90.0339 16950686 333
  91.0417 20284204 398
  92.037 185656.8 3
  92.0495 1632239.2 32
  92.9794 672437.2 13
  93.9747 72353 1
  94.9951 242179.5 4
  96.0028 889294.1 17
  96.0444 640529.1 12
  97.0107 5590141.5 109
  105.0447 244763.1 4
  106.0287 54274.6 1
  106.995 1667142 32
  108.0028 2542475 49
  108.0444 211246 4
  109.0107 6513952 128
  119.0366 4554036.5 89
  122.0058 188790 3
  123.0137 215649.9 4
  124.0216 1597507.5 31
  132.9981 712670.6 14
  134.006 1160864.9 22
  152.0165 353246.7 6
//