ACCESSION: MSBNK-CASMI_2016-SM868101
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8681

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.545 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0504
MS$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 2.3.1

PK$SPLASH: splash10-000i-0900000000-324637d5e12502357866
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.98
  54.034 C3H4N+ 1 54.0338 3.24
  63.0229 C5H3+ 1 63.0229 0.19
  68.0132 C3H2NO+ 1 68.0131 1.51
  80.0495 C5H6N+ 1 80.0495 0.29
  81.0335 C5H5O+ 1 81.0335 0.38
  90.0338 C6H4N+ 1 90.0338 0.13
  108.0444 C6H6NO+ 1 108.0444 0.44
  136.0505 C6H6N3O+ 1 136.0505 -0.4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0388 229378.6 2
  54.034 130208.5 1
  63.0229 163251.8 1
  68.0132 151475.4 1
  80.0495 6935366.5 65
  81.0335 633763.1 5
  90.0338 256628 2
  108.0444 651382.4 6
  136.0505 105975400 999
//