ACCESSION: MSBNK-Eawag-EA010354
RECORD_TITLE: Acetochlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 103

CH$NAME: Acetochlor ESA
CH$NAME: 2-[(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NO₅S
CH$EXACT_MASS: 315.1140
CH$SMILES: S(=O)(=O)(O)CC(=O)N(-c(c(cc1)C)c(c1)CC)COCC
CH$IUPAC: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
CH$LINK: CAS 187022-11-3
CH$LINK: PUBCHEM CID:6426848
CH$LINK: INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932268
CH$LINK: COMPTOX DTXSID6037483

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.1062
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1068
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$SPLASH: splash10-01t9-9704000000-f6bc554c279830dd260d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9701 CHO2S- 1 76.9703 -1.87
  79.9573 O3S- 1 79.9574 -1.17
  119.9758 C2H2NO3S- 1 119.9761 -1.98
  120.96 C2HO4S- 1 120.9601 -0.44
  135.0814 C9H11O- 1 135.0815 -1.1
  144.0819 C10H10N- 1 144.0819 0.47
  146.0973 C10H12N- 1 146.0975 -1.8
  162.0924 C10H12NO- 1 162.0924 -0.36
  314.1064 C14H20NO5S- 1 314.1068 -1.07
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.9701 126400 168
  79.9573 749815.7 999
  119.9758 20543.5 27
  120.96 413308.1 550
  135.0814 20673.1 27
  144.0819 30107.5 40
  146.0973 76701.1 102
  162.0924 158758.9 211
  314.1064 405231.6 539
//