MassBank Record: MSBNK-Athens_Univ-AU237358
ACCESSION: MSBNK-Athens_Univ-AU237358
RECORD_TITLE: 3,4,5-Trichlorophenol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2373
CH$NAME: 3,4,5-Trichlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3Cl3O
CH$EXACT_MASS: 195.9249478
CH$SMILES: OC1=CC(Cl)=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
CH$LINK: CAS
609-19-8
CH$LINK: PUBCHEM
CID:11859
CH$LINK: INCHIKEY
GBNHEBQXJVDXSW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11366
CH$LINK: COMPTOX
DTXSID4026212
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.691 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 194.9175
MS$FOCUSED_ION: PRECURSOR_M/Z 194.9177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0a4i-0900000000-ae015da4f0cb90c4490c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9638 C6ClO- 1 122.9643 -3.95
158.9406 C6HCl2O- 1 158.941 -2.44
159.9436 C5[13]CHCl2O- 1 159.9438 -1.03
160.9376 C6HCl[37]ClO- 1 160.9375 0.57
194.9169 C6H2Cl3O- 1 194.9177 -3.95
195.9196 C5[13]CH2Cl3O- 1 195.9205 -4.23
196.9138 C6H2Cl2[37]ClO- 1 196.9142 -1.86
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
122.9638 940 23
158.9406 39136 999
159.9436 3464 88
160.9376 17648 450
194.9169 14780 377
195.9196 1536 39
196.9138 15080 384
//
system version 2.2.6-SNAPSHOT