ACCESSION: EA050211
RECORD_TITLE: Metolachlor ESA; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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 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 0.26
  132.0808 1 C9H10N+ 132.0808 0.49
  134.096 1 C9H12N+ 134.0964 -3.32
  136.1119 1 C9H14N+ 136.1121 -1.15
  144.0806 1 C10H10N+ 144.0808 -1.43
  145.0885 1 C10H11N+ 145.0886 -0.69
  146.0964 1 C10H12N+ 146.0964 -0.18
  158.0962 1 C11H12N+ 158.0964 -1.37
  159.1046 1 C11H13N+ 159.1043 2.19
  160.112 1 C11H14N+ 160.1121 -0.66
  174.1275 1 C12H16N+ 174.1277 -1.07
  175.1354 1 C12H17N+ 175.1356 -0.86
  176.1432 1 C12H18N+ 176.1434 -1.17
  188.1069 1 C12H14NO+ 188.107 -0.48
  202.1225 1 C13H16NO+ 202.1226 -0.89
  298.1107 1 C14H20NO4S+ 298.1108 -0.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0648 7258.1 73
  132.0808 3154.4 31
  134.096 3273.4 32
  136.1119 2712 27
  144.0806 2896.8 29
  145.0885 3117.3 31
  146.0964 13476.5 135
  158.0962 2963.6 29
  159.1046 3063.3 30
  160.112 57419.3 578
  174.1275 32219.8 324
  175.1354 3027.5 30
  176.1432 19245.4 193
  188.1069 4427.6 44
  202.1225 99181.2 999
  298.1107 9442 95
