ACCESSION: MSBNK-Eawag-EQ289907
RECORD_TITLE: 1-Hydroxybenzotriazole; 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 2899

CH$NAME: 1-Hydroxybenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅N₃O
CH$EXACT_MASS: 135.04326
CH$SMILES: C1=CC=C2C(=C1)N=NN2O
CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
CH$LINK: CAS 2592-95-2
CH$LINK: PUBCHEM CID:75771
CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68282
CH$LINK: COMPTOX DTXSID3044627

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 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
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$SPLASH: splash10-03dl-9000000000-e62336ffbb7880645e6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.0104 C3HN+ 1 51.0104 0.78
  51.023 C4H3+ 1 51.0229 1.05
  52.0182 C3H2N+ 1 52.0182 1.24
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 1.2
  54.0465 C4H6+ 1 54.0464 1.08
  55.0179 C3H3O+ 1 55.0178 0.71
  61.0074 C5H+ 1 61.0073 1.21
  62.0151 C5H2+ 1 62.0151 0.3
  63.023 C5H3+ 1 63.0229 0.85
  64.0308 C5H4+ 1 64.0308 0.6
  65.026 C4H3N+ 1 65.026 0.61
  67.9893 C3O2+ 1 67.9893 0.87
  76.0182 C5H2N+ 1 76.0182 0.06
  77.0386 C6H5+ 1 77.0386 0.17
  78.0464 C6H6+ 1 78.0464 0.49
  79.0416 C5H5N+ 1 79.0417 -0.13
  80.0258 C5H4O+ 1 80.0257 1.05
  80.0495 C5H6N+ 1 80.0495 0.18
  81.0336 C5H5O+ 1 81.0335 0.73
  82.0414 C5H6O+ 1 82.0413 0.66
  90.0339 C6H4N+ 1 90.0338 0.72
  91.0417 C6H5N+ 1 91.0417 0.87
  92.0369 C5H4N2+ 1 92.0369 0.44
  105.0448 C6H5N2+ 1 105.0447 0.91
  119.0479 C6H5N3+ 1 119.0478 1.02
  136.0507 C6H6N3O+ 1 136.0505 1.41
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  50.0151 1270288.6 15
  51.0104 237393.4 2
  51.023 1304105.8 15
  52.0182 11416625 138
  53.0022 344428.6 4
  53.0386 3909267.8 47
  54.0465 7654674.5 92
  55.0179 121016 1
  61.0074 268729.3 3
  62.0151 1574979.1 19
  63.023 52610828 638
  64.0308 57215048 694
  65.026 22064368 267
  67.9893 140453.6 1
  76.0182 2568385.8 31
  77.0386 2475113.8 30
  78.0464 5973351.5 72
  79.0416 392186.9 4
  80.0258 120702 1
  80.0495 845564 10
  81.0336 1854380 22
  82.0414 340043.8 4
  90.0339 1291197.6 15
  91.0417 82281304 999
  92.0369 2332728.8 28
  95.0492 3669065 44
  105.0448 2624069.2 31
  119.0479 6712933.5 81
  136.0507 1077967.5 13
//