ACCESSION: MSBNK-Athens_Univ-AU362203
RECORD_TITLE: Propachlor; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3622

CH$NAME: Propachlor
CH$NAME: 2-chloro-N-phenyl-N-propan-2-ylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄ClNO
CH$EXACT_MASS: 211.0763917
CH$SMILES: CC(C)N(C(=O)CCl)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
CH$LINK: CAS 1918-16-7
CH$LINK: CHEBI 19503
CH$LINK: KEGG C18759
CH$LINK: PUBCHEM CID:4931
CH$LINK: INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4762
CH$LINK: COMPTOX DTXSID4024274

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 8.2 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$FOCUSED_ION: BASE_PEAK 212.0833
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0837
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0900000000-2c9adb2cfaf04a61cd3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0562 C8H7N+ 1 117.0573 -9.13
  125.015 C7H6Cl+ 1 125.0153 -2.12
  127.0121 CH6ClN3O2+ 1 127.0143 -17.25
  134.0589 C8H8NO+ 1 134.06 -8.21
  137.0805 C8H11NO+ 1 137.0835 -22.05
  152.0249 C8H7ClN+ 1 152.0262 -8.1
  153.0283 C7[13]CH7ClN+ 1 153.0293 -6.53
  154.0222 C8H7[37]ClN+ 1 154.0233 -7.14
  155.0261 C7[13]CH7[37]ClN+ 1 155.0264 -1.94
  164.0921 C9H12N2O+ 2 164.0944 -14.18
  170.0355 C8H9ClNO+ 1 170.0367 -7.06
  171.039 C7[13]CH9ClNO+ 1 171.0399 -5.26
  172.033 C8H9[37]ClNO+ 1 172.0339 -5.26
  173.0358 C7[13]CH9[37]ClNO+ 1 173.037 -6.93
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0562 728 13
  125.015 1044 18
  127.0121 324 5
  134.0589 6028 109
  137.0805 304 5
  152.0249 16192 292
  153.0283 1984 35
  154.0222 5076 92
  155.0261 568 10
  164.0921 1248 22
  170.0355 55228 999
  171.039 6884 125
  172.033 20252 366
  173.0358 1072 19
//