ACCESSION: MSBNK-Eawag-EA050260
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 502

CH$NAME: Metolachlor ESA
CH$NAME: 2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₅S
CH$EXACT_MASS: 329.1297
CH$SMILES: O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS 171118-09-5
CH$LINK: PUBCHEM CID:6426849
CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932269
CH$LINK: COMPTOX DTXSID1037567

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

MS$FOCUSED_ION: BASE_PEAK 328.1225
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1224
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$SPLASH: splash10-004i-9503000000-115fa0d006db6fab0e8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9703 CHO2S- 1 76.9703 0.73
  79.9574 O3S- 1 79.9574 0.71
  118.9684 C2HNO3S- 1 118.9683 1.16
  119.9762 C2H2NO3S- 1 119.9761 0.69
  120.9602 C2HO4S- 1 120.9601 1.05
  135.0817 C9H11O- 1 135.0815 1.05
  174.1288 C12H16N- 1 174.1288 0.1
  192.0337 C6H10NO4S- 1 192.0336 0.56
  256.0661 C11H14NO4S- 1 256.0649 4.64
  328.1225 C15H22NO5S- 1 328.1224 0.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  76.9703 198632.7 133
  79.9574 1491597.6 999
  118.9684 77956.9 52
  119.9762 113993.1 76
  120.9602 554594.6 371
  135.0817 175248.7 117
  174.1288 26351 17
  192.0337 84541.4 56
  256.0661 44339.5 29
  328.1225 595410.4 398
//