MassBank Record: EQ369459

Home Search Record Index Data Privacy Imprint


1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: EQ369459
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3694

CH$NAME: 1-Chlorobenzotriazole CH$NAME: 1-chloro-benzotriazole CH$NAME: Chlorobenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H4ClN3 CH$EXACT_MASS: 153.00937 CH$SMILES: C1=CC=C2C(=C1)N=NN2Cl CH$IUPAC: InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H CH$LINK: CAS 21050-95-3 CH$LINK: PUBCHEM CID:88761 CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 80093 CH$LINK: COMPTOX DTXSID50175272
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.0019 MS$FOCUSED_ION: PRECURSOR_M/Z 152.0021 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udr-9000000000-2a9bcf5099b385b51d6b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 -1.05 61.0084 C5H- 1 61.0084 0.1 66.0097 C2N3- 1 66.0098 -1.07 87.0113 C6HN- 1 87.0114 -2.16 88.0192 C6H2N- 1 88.0193 -0.94 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 50.0036 1484310 999 61.0084 661529.6 445 66.0097 55847.3 37 87.0113 211825.4 142 88.0192 534081.8 359 //