ACCESSION: MSBNK-Eawag-EA027406
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 75%; 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 274

CH$NAME: Alachlor
CH$NAME: 2-chloranyl-N-(2,6-diethylphenyl)-N-(methoxymethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1177
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 15972-60-8
CH$LINK: CHEBI 2533
CH$LINK: KEGG C10928
CH$LINK: PUBCHEM CID:2078
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1994
CH$LINK: COMPTOX DTXSID1022265

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 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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
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$SPLASH: splash10-01ot-0900000000-1600624b1a228581c9a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.979 C2H2ClO+ 1 76.9789 1.31
  90.0104 C3H5ClN+ 2 90.0105 -0.81
  91.0547 C7H7+ 1 91.0542 4.98
  105.07 C8H9+ 1 105.0699 1.27
  118.0646 C8H8N+ 1 118.0651 -4.28
  119.073 C8H9N+ 1 119.073 0.83
  120.0808 C8H10N+ 1 120.0808 0.54
  130.0652 C9H8N+ 1 130.0651 0.42
  131.0729 C9H9N+ 1 131.073 -0.39
  132.0809 C9H10N+ 1 132.0808 1.02
  133.0882 C9H11N+ 1 133.0886 -3.39
  134.0963 C9H12N+ 1 134.0964 -1.01
  144.0808 C10H10N+ 1 144.0808 0.03
  146.0966 C10H12N+ 1 146.0964 1.33
  147.1043 C10H13N+ 1 147.1043 0.61
  158.0965 C11H12N+ 1 158.0964 0.47
  162.1278 C11H16N+ 1 162.1277 0.21
  163.1117 C11H15O+ 2 163.1117 -0.13
  170.0964 C12H12N+ 1 170.0964 -0.15
  171.1041 C12H13N+ 1 171.1043 -0.76
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.979 2874.2 21
  90.0104 19771.4 149
  91.0547 3089.4 23
  105.07 5041 38
  118.0646 6457.5 48
  119.073 4420 33
  120.0808 4573.1 34
  130.0652 4620.9 34
  131.0729 4637.8 35
  132.0809 38204.2 288
  133.0882 6437.9 48
  134.0963 9040.9 68
  144.0808 8495 64
  146.0966 23319.2 176
  147.1043 132270.5 999
  158.0965 3167.7 23
  162.1278 86342.6 652
  163.1117 14513.5 109
  170.0964 5266.9 39
  171.1041 5247.3 39
//