ACCESSION: MSBNK-Athens_Univ-AU262302
RECORD_TITLE: Chlorpropham; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.814 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$FOCUSED_ION: BASE_PEAK 172.015
MS$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$SPLASH: splash10-0uk9-0900000000-24905e3f867ae3619254
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0864 C8H12O+ 1 124.0883 -15.27
  126.0099 C9H2O+ 2 126.01 -0.85
  127.0139 C8[13]CH2O+ 1 127.0139 -0.42
  128.0265 C6H7ClN+ 2 128.0262 2.74
  144.0569 C10H8O+ 2 144.057 -0.77
  154.0041 C7H5ClNO+ 2 154.0054 -8.48
  155.0076 C6[13]CH5ClNO+ 1 155.0093 -11.42
  156.0013 C7H5[37]ClNO+ 1 156.003 -11.27
  157.0055 C7H6ClO2+ 1 157.0051 2.73
  172.0144 C7H7ClNO2+ 1 172.016 -9.49
  173.0179 C6[13]CH7ClNO2+ 1 173.0199 -11.65
  174.0121 C7H7[37]ClNO2+ 1 174.0136 -8.43
  175.0143 C10H6ClN+ 1 175.0183 -22.87
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  124.0864 744 26
  126.0099 5576 194
  127.0139 688 24
  128.0265 676 23
  144.0569 936 32
  154.0041 28568 999
  155.0076 2468 86
  156.0013 8124 284
  157.0055 736 25
  172.0144 17752 620
  173.0179 1876 65
  174.0121 7616 266
  175.0143 376 13
//