ACCESSION: MSBNK-BAFG-CSL2311094587
RECORD_TITLE: 4-Hydroxy-1H-benzotriazole; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 4-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: Industrial_process; Transformation_product
CH$FORMULA: C₆H₅N₃O
CH$EXACT_MASS: 135.0433
CH$SMILES: c1cc2c(c(c1)O)[nH]nn2
CH$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: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.337 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0f8i-9200000000-99ac398ad7486dc7e282
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.029 0.5 31
  52.0346 0.4 24
  53.0442 9.2 574
  54.0379 1.9 118
  68.0162 0.5 31
  78.0358 1.1 68
  80.0515 16 999
  81.035 3.4 212
  81.051 0.6 37
  90.0354 1.2 74
  108.0443 0.8 49
  109.01 0.5 31
  136.0496 10.2 636
//