ACCESSION: MSBNK-Eawag-EQ290003
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 45; 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 2900

CH$NAME: 4-Hydroxybenzotriazole
CH$NAME: 1,2-dihydrobenzotriazol-4-one
CH$NAME: 2H-benzotriazol-4-ol
CH$NAME: 4-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅N₃O
CH$EXACT_MASS: 135.04326178
CH$SMILES: C1=CC2=NNN=C2C(=C1)O
CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
CH$LINK: CAS 26725-51-9
CH$LINK: CHEMSPIDER 10607767
CH$LINK: COMPTOX DTXSID90374722
CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135399369

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0505
MS$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$SPLASH: splash10-000i-1900000000-bdb5e5c2d7e30eb0ff62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  54.0338 C3H4N+ 1 54.0338 0.27
  63.0228 C5H3+ 1 63.0229 -2.32
  68.0131 C3H2NO+ 1 68.0131 0
  80.0494 C5H6N+ 1 80.0495 -0.44
  81.0335 C5H5O+ 1 81.0335 0.11
  90.0338 C6H4N+ 1 90.0338 0.16
  108.0444 C6H6NO+ 1 108.0444 -0.09
  136.0505 C6H6N3O+ 1 136.0505 0.01
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0386 2851352 6
  54.0338 1969746 4
  63.0228 618270.1 1
  68.0131 599766.2 1
  80.0494 43838884 96
  81.0335 3893144 8
  90.0338 1599086.5 3
  108.0444 4458152 9
  136.0505 453375840 999
//