ACCESSION: MSBNK-Eawag-EA050251
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 35%; 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 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 7.8 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$SPLASH: splash10-00di-0910000000-6c5583cb23357abf1820
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9684 C2HNO3S- 1 118.9683 0.9
  119.9763 C2H2NO3S- 1 119.9761 1.77
  120.9603 C2HO4S- 1 120.9601 1.38
  135.0817 C9H11O- 1 135.0815 1.05
  158.0976 C11H12N- 1 158.0975 0.3
  174.129 C12H16N- 1 174.1288 1.13
  177.0104 C5H7NO4S- 1 177.0101 1.6
  192.034 C6H10NO4S- 1 192.0336 1.91
  206.1552 C13H20NO- 1 206.155 0.93
  232.1351 C14H18NO2- 1 232.1343 3.35
  238.0551 C11H12NO3S- 1 238.0543 3.03
  248.1658 C15H22NO2- 1 248.1656 0.96
  256.0655 C11H14NO4S- 1 256.0649 2.18
  264.1609 C15H22NO3- 1 264.1605 1.41
  296.0964 C14H18NO4S- 1 296.0962 0.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  118.9684 654760.2 82
  119.9763 1440580.5 180
  120.9603 7963926.3 999
  135.0817 705197.2 88
  158.0976 49657.2 6
  174.129 331436.3 41
  177.0104 174181.3 21
  192.034 3541866.4 444
  206.1552 99504 12
  232.1351 134387.4 16
  238.0551 134790.4 16
  248.1658 138671.2 17
  256.0655 818824.2 102
  264.1609 176161.9 22
  296.0964 1565963.3 196
//