ACCESSION: EA050213
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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: C15H23N1O5S1
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$LINK: CHEMSPIDER 4932269
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 0.53
  91.0542 1 C7H7+ 91.0542 -0.62
  117.07 1 C9H9+ 117.0699 0.71
  119.0728 1 C8H9N+ 119.073 -1.01
  120.0807 1 C8H10N+ 120.0808 -1.05
  131.0728 1 C9H9N+ 131.073 -1.23
  132.0807 1 C9H10N+ 132.0808 -0.42
  133.0886 1 C9H11N+ 133.0886 -0.01
  134.0966 1 C9H12N+ 134.0964 1.52
  144.0808 1 C10H10N+ 144.0808 -0.04
  145.0885 1 C10H11N+ 145.0886 -0.42
  146.0964 1 C10H12N+ 146.0964 -0.11
  158.0964 1 C11H12N+ 158.0964 -0.29
  159.1042 1 C11H13N+ 159.1043 -0.38
  160.0756 1 C10H10NO+ 160.0757 -0.25
  160.112 1 C11H14N+ 160.1121 -0.6
  174.1276 1 C12H16N+ 174.1277 -1.01
  202.1226 1 C13H16NO+ 202.1226 -0.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.0648 2480.1 100
  91.0542 1412.4 57
  117.07 2313.2 93
  119.0728 2040.8 82
  120.0807 3243.8 131
  131.0728 4179.1 169
  132.0807 9407.6 381
  133.0886 3441.2 139
  134.0966 2534.2 102
  144.0808 10766.7 436
  145.0885 20722.1 839
  146.0964 8442.6 341
  158.0964 4774.7 193
  159.1042 6601.9 267
  160.0756 2081.9 84
  160.112 24664.7 999
  174.1276 12929.9 523
  202.1226 4072.2 164
