ACCESSION: MSBNK-Eawag-EA070811
RECORD_TITLE: Propachlor; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-db6e6cca9a9d50a6b6f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -0.63
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0542 C6H7+ 1 79.0542 -0.34
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0572 C6H7N+ 1 93.0573 -1.19
  94.0651 C6H8N+ 1 94.0651 -0.06
  95.0491 C6H7O+ 1 95.0491 -0.43
  105.0446 C6H5N2+ 1 105.0447 -1.19
  106.0651 C7H8N+ 1 106.0651 -0.05
  117.0573 C8H7N+ 1 117.0573 0.34
  125.0155 C7H6Cl+ 1 125.0153 1.65
  134.06 C8H8NO+ 1 134.06 -0.23
  152.0261 C11H4O+ 2 152.0257 3.12
  170.0367 C8H9ClNO+ 1 170.0367 0.07
  194.0732 C11H13ClN+ 1 194.0731 0.6
  212.0843 C11H15ClNO+ 1 212.0837 2.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  76.9788 31813.7 9
  77.0385 49312.5 14
  79.0542 28454.9 8
  91.0542 54958.1 16
  93.0572 12674.3 3
  94.0651 1174651.7 342
  95.0491 209663.1 61
  105.0446 8254.6 2
  106.0651 905840.2 264
  117.0573 5210.2 1
  125.0155 11335.5 3
  134.06 134775.6 39
  152.0261 497402.1 145
  170.0367 3422345.2 999
  194.0732 5525.7 1
  212.0843 27993 8
//