ACCESSION: MSBNK-Athens_Univ-AU262303
RECORD_TITLE: Chlorpropham; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.813 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$SPLASH: splash10-0fb9-0900000000-d9676cb7b034181e06da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0093 C6H5ClN+ 2 126.0105 -9.72
  127.0136 C5[13]CH5ClN+ 1 127.0144 -6.62
  128.0062 C6H5[37]ClN+ 1 128.0081 -15.19
  128.0252 C9H4O+ 2 128.0257 -3.82
  144.0576 C7H11ClN+ 2 144.0575 0.91
  154.0038 C7H5ClNO+ 2 154.0054 -10.77
  155.0081 C6[13]CH5ClNO+ 1 155.0093 -7.57
  156.001 C7H5[37]ClNO+ 1 156.003 -12.76
  157.0035 C7H6ClO2+ 1 157.0051 -9.89
  172.0143 C7H7ClNO2+ 1 172.016 -9.76
  174.012 C7H7[37]ClNO2+ 1 174.0136 -9.32
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0093 11228 917
  127.0136 860 70
  128.0062 4004 327
  128.0252 368 30
  144.0576 536 43
  154.0038 12228 999
  155.0081 1152 94
  156.001 3900 318
  157.0035 300 24
  172.0143 1528 124
  174.012 400 32
//