ACCESSION: MSBNK-Eawag-EQ290055
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 134.0359
MS$FOCUSED_ION: PRECURSOR_M/Z 134.036
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$SPLASH: splash10-056r-9600000000-96a6a1ca2f56d9219145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  52.0193 C3H2N- 1 52.0193 -0.24
  65.9986 C3NO- 1 65.9985 0.35
  78.035 C5H4N- 1 78.0349 0.73
  105.022 C6H3NO- 1 105.022 0.26
  106.0299 C6H4NO- 1 106.0298 0.31
  122.0249 C6H4NO2- 1 122.0248 0.8
  134.036 C6H4N3O- 1 134.036 0.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0036 197568.1 11
  52.0193 345402.6 19
  65.9986 27475.7 1
  78.035 17801248 999
  105.022 8659838 485
  106.0299 3278742.8 184
  122.0249 36140.6 2
  134.036 873478 49
//