ACCESSION: MSBNK-Eawag-EQ369405
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 154.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
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$SPLASH: splash10-0f6w-9500000000-2e57f9f5330f212e31ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  61.9792 CHClN+ 1 61.9792 0.27
  62.015 C5H2+ 1 62.0151 -1.15
  63.0229 C5H3+ 1 63.0229 0.06
  64.0182 C4H2N+ 1 64.0182 -0.24
  64.0307 C5H4+ 1 64.0308 -0.65
  65.0386 C5H5+ 1 65.0386 0.21
  72.9839 C3H2Cl+ 1 72.984 -0.47
  74.9996 C3H4Cl+ 1 74.9996 -0.06
  81.0335 C5H5O+ 1 81.0335 0.11
  90.0339 C6H4N+ 1 90.0338 0.27
  91.0417 C6H5N+ 1 91.0417 0.1
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  106.0287 C6H4NO+ 1 106.0287 -0.57
  119.0479 C6H5N3+ 1 119.0478 0.85
  125.0025 C6H4ClN+ 1 125.0027 -1.75
  126.0105 C6H5ClN+ 1 126.0105 0.21
  154.0166 C6H5ClN3+ 1 154.0167 -0.14
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 495561.4 1
  61.9792 982105.9 2
  62.015 952235.5 2
  63.0229 51735208 157
  64.0182 3662985.8 11
  64.0307 848904.9 2
  65.0386 711849.6 2
  72.9839 31535412 96
  74.9996 686063.6 2
  81.0335 5518907.5 16
  90.0339 166745248 508
  91.0417 40178916 122
  98.9996 327503200 999
  106.0287 551736.5 1
  108.0444 6781544 20
  119.0479 1039802.9 3
  125.0025 908318 2
  126.0105 64262852 196
  154.0166 280643072 856
//