ACCESSION: EA006710
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 45%; 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 67
CH$NAME: Metolachlor morpholinone
CH$NAME: 4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19N1O2
CH$EXACT_MASS: 233.1416
CH$SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
CH$IUPAC: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
CH$LINK: CAS 120375-14-6
CH$LINK: PUBCHEM CID:179957
CH$LINK: INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 156619
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 234.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1489
MS$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)}
  70.0652 1 C4H8N+ 70.0651 0.78
  91.0542 1 C7H7+ 91.0542 -0.62
  99.0679 1 C5H9NO+ 99.0679 -0.15
  105.07 1 C8H9+ 105.0699 0.7
  117.0699 1 C9H9+ 117.0699 0.11
  118.0651 1 C8H8N+ 118.0651 -0.56
  119.0855 1 C9H11+ 119.0855 0.2
  120.0808 1 C8H10N+ 120.0808 0.29
  132.081 1 C9H10N+ 132.0808 1.32
  133.0885 1 C9H11N+ 133.0886 -0.76
  133.1005 1 C10H13+ 133.1012 -4.78
  134.0963 1 C9H12N+ 134.0964 -0.64
  135.1043 1 C9H13N+ 135.1043 0.29
  145.0883 1 C10H11N+ 145.0886 -2
  146.0964 1 C10H12N+ 146.0964 0.1
  147.0678 1 C9H9NO+ 147.0679 -0.17
  147.1043 1 C10H13N+ 147.1043 0.54
  148.0757 1 C9H10NO+ 148.0757 0.27
  148.1121 1 C10H14N+ 148.1121 0.3
  158.0965 1 C11H12N+ 158.0964 0.22
  159.104 1 C11H13N+ 159.1043 -1.39
  160.1121 1 C11H14N+ 160.1121 0.21
  162.0918 1 C10H12NO+ 162.0913 2.77
  174.1277 1 C12H16N+ 174.1277 0.14
  175.0993 1 C11H13NO+ 175.0992 1
  175.1356 1 C12H17N+ 175.1356 0.17
  176.107 1 C11H14NO+ 176.107 0.05
  176.1434 1 C12H18N+ 176.1434 0.25
  177.115 1 C11H15NO+ 177.1148 1.32
  186.1276 1 C13H16N+ 186.1277 -0.78
  188.1435 1 C13H18N+ 188.1434 0.39
  193.1098 1 C11H15NO2+ 193.1097 0.47
  204.1379 1 C13H18NO+ 204.1383 -2.06
  206.1176 1 C12H16NO2+ 206.1176 0.02
  206.153 1 C13H20NO+ 206.1539 -4.71
  216.1384 1 C14H18NO+ 216.1383 0.37
  234.149 1 C14H20NO2+ 234.1489 0.66
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  70.0652 6136.4 2
  91.0542 5716.7 2
  99.0679 22705.3 8
  105.07 3950.4 1
  117.0699 3424.9 1
  118.0651 10628.7 4
  119.0855 51200.3 20
  120.0808 61592.1 24
  132.081 3927.6 1
  133.0885 3205.3 1
  133.1005 3314.9 1
  134.0963 7352.2 2
  135.1043 7544.5 2
  145.0883 3210.6 1
  146.0964 110152.4 43
  147.0678 24717.5 9
  147.1043 5741.8 2
  148.0757 159470.5 62
  148.1121 122337 48
  158.0965 13592.6 5
  159.104 3647.5 1
  160.1121 87606.1 34
  162.0918 6516 2
  174.1277 6149.4 2
  175.0993 3379.3 1
  175.1356 50073.5 19
  176.107 46041.4 18
  176.1434 48036.2 18
  177.115 5164.8 2
  186.1276 3549 1
  188.1435 30024.6 11
  193.1098 7349.1 2
  204.1379 3506.3 1
  206.1176 168677.5 66
  206.153 9224.6 3
  216.1384 8521.5 3
  234.149 2534179.8 999
