MassBank Record: EQ369456


 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n 
ACCESSION: EQ369456
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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 88761
CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 80093

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0f79-9700000000-2eb4c51d6cc4d1614e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.85
  61.0084 C5H- 1 61.0084 0.43
  88.0193 C6H2N- 1 88.0193 -0.14
  116.0255 C6H2N3- 1 116.0254 0.68
  152.0022 C6H3ClN3- 1 152.0021 0.6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  50.0035 87894.9 1
  61.0084 401756.5 6
  88.0193 58806524 999
  116.0255 3701069 62
  152.0022 43994384 747
//