ACCESSION: MSBNK-Athens_Univ-AU262306
RECORD_TITLE: Chlorpropham; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV
AC$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 9.805 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$FOCUSED_ION: BASE_PEAK 102.1286
MS$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$SPLASH: splash10-0uk9-0900000000-b6f259ef503f0147ebb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0263 C5H7ClN+ 2 116.0262 1.48
  124.0858 C8H12O+ 1 124.0883 -19.71
  126.0097 C6H5ClN+ 2 126.0105 -6.22
  127.0136 C5[13]CH5ClN+ 1 127.0144 -6.48
  128.0067 C6H5[37]ClN+ 1 128.0081 -11.28
  128.0259 C6H7ClN+ 2 128.0262 -2.08
  129.0085 C6H6ClO+ 1 129.0102 -13.28
  130.0223 C6H7[37]ClN+ 1 130.0238 -11.22
  139.0053 C9HNO+ 1 139.0053 0.38
  144.0572 C10H8O+ 2 144.057 1.65
  154.0042 C7H5ClNO+ 2 154.0054 -7.89
  155.0073 C6[13]CH5ClNO+ 1 155.0093 -12.82
  156.0012 C7H5[37]ClNO+ 1 156.003 -11.65
  157.0045 C7H6ClO2+ 1 157.0051 -3.45
  172.0147 C7H7ClNO2+ 1 172.016 -7.25
  173.019 C6[13]CH7ClNO2+ 1 173.0199 -5.15
  174.0116 C7H7[37]ClNO2+ 1 174.0136 -11.44
  175.015 C10H6ClN+ 1 175.0183 -19.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  116.0263 328 10
  124.0858 1280 41
  126.0097 10008 321
  127.0136 380 12
  128.0067 2600 83
  128.0259 792 25
  129.0085 512 16
  130.0223 324 10
  139.0053 808 25
  144.0572 956 30
  154.0042 31068 999
  155.0073 1208 38
  156.0012 6100 196
  157.0045 648 20
  172.0147 24832 798
  173.019 1888 60
  174.0116 5060 162
  175.015 344 11
//