ACCESSION: MSBNK-Eawag-EA010364
RECORD_TITLE: Acetochlor ESA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0900000000-19587cf1644fbe24e9d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.976 C2H2NO3S- 1 119.9761 -0.98
  120.96 C2HO4S- 1 120.9601 -0.77
  135.0814 C9H11O- 1 135.0815 -1.1
  144.0816 C10H10N- 1 144.0819 -1.69
  146.0973 C10H12N- 1 146.0975 -1.8
  162.0923 C10H12NO- 1 162.0924 -1.1
  175.0763 C11H11O2- 1 175.0765 -0.65
  178.0178 C5H8NO4S- 1 178.018 -1.14
  204.1027 C12H14NO2- 1 204.103 -1.53
  256.0646 C11H14NO4S- 1 256.0649 -1.06
  268.0647 C12H14NO4S- 1 268.0649 -0.64
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.976 29625.2 15
  120.96 1869741.8 999
  135.0814 14831.4 7
  144.0816 67678.6 36
  146.0973 119091.7 63
  162.0923 337073.6 180
  175.0763 6926.6 3
  178.0178 8355.4 4
  204.1027 22753.2 12
  256.0646 13066.6 6
  268.0647 11258.7 6
//