MassBank Record: MSBNK-BAFG-CSL23111015794
ACCESSION: MSBNK-BAFG-CSL23111015794
RECORD_TITLE: Benzotriazole; LC-ESI-QTOF; MS2; 110 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$NAME: Benzotriazole
CH$COMPOUND_CLASS: Industrial_process; Industrial_process; Industrial_process; Antimicrobial; Personal_care_product
CH$FORMULA: C6H5N3
CH$EXACT_MASS: 119.0483
CH$SMILES: C1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
CH$LINK: CAS
95-14-7
CH$LINK: INCHIKEY
QRUDEWIWKLJBPS-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 5.876 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 120.0556
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: splash10-000i-9000000000-8f724f96087686c53747
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
35.9993 4.1 397
37.0073 10.3 999
38.0029 1.4 135
38.015 4.2 407
39.0234 1.4 135
49.0071 2.1 203
50.015 1.8 174
51.0102 0.9 87
52.018 1.4 135
59.9999 1.1 106
61.007 4.6 446
62.0148 2.5 242
63.0232 0.8 77
//
system version 2.2.8-SNAPSHOT