ACCESSION: MSBNK-Athens_Univ-AU262301
RECORD_TITLE: Chlorpropham; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2623

CH$NAME: Chlorpropham
CH$NAME: propan-2-yl N-(3-chlorophenyl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂ClNO₂
CH$EXACT_MASS: 213.0556563
CH$SMILES: CC(C)OC(=O)NC1=CC(Cl)=CC=C1
CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
CH$LINK: CAS 101-21-3
CH$LINK: CHEBI 34630
CH$LINK: KEGG C14506
CH$LINK: PUBCHEM CID:2728
CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2627
CH$LINK: COMPTOX DTXSID7020764

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.798 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 172.0151
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-0c3eade60596c63a0eff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0097 C9H2O+ 2 126.01 -2.54
  154.0048 C7H5ClNO+ 2 154.0054 -4.32
  155.0072 C6[13]CH5ClNO+ 1 155.0093 -13.69
  156.0012 C7H5[37]ClNO+ 1 156.003 -11.88
  172.0151 C7H7ClNO2+ 1 172.016 -5.28
  173.0174 C6[13]CH7ClNO2+ 1 173.0199 -14.37
  174.0114 C7H7[37]ClNO2+ 1 174.0136 -12.61
  175.0157 C10H6ClN+ 1 175.0183 -15.04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0097 728 15
  154.0048 6932 150
  155.0072 440 9
  156.0012 1356 29
  172.0151 45868 999
  173.0174 4832 105
  174.0114 15592 339
  175.0157 772 16
//