MassBank Record: MSBNK-BAFG-CSL23111010172
ACCESSION: MSBNK-BAFG-CSL23111010172
RECORD_TITLE: 1-Hydroxybenzotriazol; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
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$NAME: 1-Hydroxybenzotriazol
CH$COMPOUND_CLASS: Pharmaceutical; Industrial_process; Transformation_product
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.0433
CH$SMILES: c1ccc2c(c1)nnn2O
CH$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: INCHIKEY
ASOKPJOREAFHNY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5.24 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: splash10-0006-9200000000-73efde493b099b11824a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
41.0348 1.9 11
52.0249 4.9 30
62.0197 2.5 15
63.0278 23.8 147
64.0356 37.1 229
65.0309 9.1 56
77.0418 8.6 53
78.049 7.7 47
80.0527 4.9 30
91.0441 161.5 999
119.0488 28.6 176
136.0509 34.9 215
//