ACCESSION: MSBNK-Eawag-EA070807
RECORD_TITLE: Propachlor; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-9400000000-6b7ecdee5b8b326a76ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  75.9948 C2H3ClN+ 1 75.9949 -0.83
  76.9788 C2H2ClO+ 1 76.9789 -0.5
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0542 C7H7+ 1 91.0542 -0.73
  92.0618 C7H8+ 1 92.0621 -3.17
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0651 C6H8N+ 1 94.0651 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.75
  105.0447 C6H5N2+ 1 105.0447 -0.04
  106.0651 C7H8N+ 1 106.0651 -0.43
  112.0072 C6H5Cl+ 1 112.0074 -1.87
  117.0575 C8H7N+ 1 117.0573 1.45
  125.0151 C7H6Cl+ 1 125.0153 -1.63
  134.0601 C8H8NO+ 1 134.06 0.3
  152.026 C11H4O+ 2 152.0257 2.52
  170.037 C8H9ClNO+ 1 170.0367 1.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 21543.6 8
  75.9948 11027.9 4
  76.9788 90771 34
  77.0385 498322.2 190
  79.0542 176682.9 67
  91.0542 91160.5 34
  92.0618 10228.8 3
  93.0573 48844.2 18
  94.0651 2611727.3 999
  95.0491 262660.3 100
  105.0447 144260.5 55
  106.0651 1201695.7 459
  112.0072 14938.5 5
  117.0575 26545.3 10
  125.0151 40389.7 15
  134.0601 34188.8 13
  152.026 231473.7 88
  170.037 304265.3 116
//