ACCESSION: MSBNK-Eawag-EA070812
RECORD_TITLE: Propachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 708

CH$NAME: Propachlor
CH$NAME: 2-chloranyl-N-phenyl-N-propan-2-yl-ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄ClNO
CH$EXACT_MASS: 211.0758
CH$SMILES: CC(C)N(C(=O)CCl)c1ccccc1
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$LINK: PUBCHEM CID:4931
CH$LINK: INCHIKEY MFOUDYKPLGXPGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4762
CH$LINK: COMPTOX DTXSID4024274

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.0841
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0837
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0596-8900000000-8d68ae627966b77f52bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.39
  75.995 C2H3ClN+ 1 75.9949 1.54
  76.9788 C2H2ClO+ 1 76.9789 -0.37
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 0.04
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0572 C6H7N+ 1 93.0573 -1.08
  94.0651 C6H8N+ 1 94.0651 0.15
  95.0491 C6H7O+ 1 95.0491 -0.33
  105.0447 C6H5N2+ 1 105.0447 0.15
  106.0651 C7H8N+ 1 106.0651 -0.05
  112.0073 C6H5Cl+ 1 112.0074 -0.8
  117.057 C8H7N+ 1 117.0573 -2.23
  125.0152 C7H6Cl+ 1 125.0153 -0.43
  134.06 C8H8NO+ 1 134.06 -0.45
  152.0261 C11H4O+ 2 152.0257 3.12
  170.0366 C8H9ClNO+ 1 170.0367 -0.52
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0384 4032.8 2
  75.995 7707.3 4
  76.9788 56266.5 31
  77.0385 131298.7 72
  79.0542 79261.8 43
  91.0542 65095.8 35
  93.0572 21893.2 12
  94.0651 1807211 999
  95.0491 208805.6 115
  105.0447 42917.1 23
  106.0651 1038464.4 574
  112.0073 8127.7 4
  117.057 15114.4 8
  125.0152 17878.1 9
  134.06 79164.1 43
  152.0261 338542.5 187
  170.0366 923032.2 510
//