MassBank Record: MSBNK-UFZ-WANA232713D9F1PH
ACCESSION: MSBNK-UFZ-WANA232713D9F1PH
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 5-Chlorobenzotriazole
CH$NAME: 5-chloro-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4ClN3
CH$EXACT_MASS: 153.009374808
CH$SMILES: ClC1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
CH$LINK: CAS
94-97-3
CH$LINK: PUBCHEM
CID:66760
CH$LINK: INCHIKEY
PZBQVZFITSVHAW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60126
CH$LINK: COMPTOX
DTXSID0047450
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min
MS$FOCUSED_ION: BASE_PEAK 154.0166
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21053186
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0udi-0900000000-ba2eb5687bb56da22585
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.9836 C3H2Cl+ 1 72.984 -4.74
90.0336 C6H4N+ 1 90.0338 -2.3
91.0415 C6H5N+ 1 91.0417 -1.7
98.9994 C5H4Cl+ 1 98.9996 -2.25
126.0102 C6H5ClN+ 1 126.0105 -2.09
154.0163 C6H5ClN3+ 1 154.0167 -2.36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
72.9836 10176.3 1
90.0336 303200.8 36
91.0415 37434.6 4
98.9994 329024.9 39
126.0102 337110.5 40
154.0163 8323509.5 999
//