ACCESSION: EA006711
RECORD_TITLE: Metolachlor morpholinone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$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)}
  59.0491 1 C3H7O+ 59.0491 -1.38
  70.0651 1 C4H8N+ 70.0651 -0.08
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0699 1 C7H9+ 93.0699 0.57
  99.0679 1 C5H9NO+ 99.0679 -0.15
  103.0542 1 C8H7+ 103.0542 0.03
  105.0698 1 C8H9+ 105.0699 -0.35
  109.0648 1 C7H9O+ 109.0648 0.08
  117.07 1 C9H9+ 117.0699 1.05
  118.0652 1 C8H8N+ 118.0651 0.21
  119.0729 1 C8H9N+ 119.073 -0.59
  119.0855 1 C9H11+ 119.0855 -0.06
  120.0808 1 C8H10N+ 120.0808 0.37
  129.07 1 C10H9+ 129.0699 1.03
  130.0647 1 C9H8N+ 130.0651 -2.97
  131.073 1 C9H9N+ 131.073 0.76
  131.0856 1 C10H11+ 131.0855 0.79
  132.0808 1 C9H10N+ 132.0808 0.26
  133.0523 1 C8H7NO+ 133.0522 0.86
  133.0887 1 C9H11N+ 133.0886 0.37
  133.1012 1 C10H13+ 133.1012 0.17
  134.0964 1 C9H12N+ 134.0964 -0.12
  135.1042 1 C9H13N+ 135.1043 -0.45
  136.1121 1 C9H14N+ 136.1121 0.1
  143.0728 1 C10H9N+ 143.073 -1.05
  144.0811 1 C10H10N+ 144.0808 2.25
  145.0884 1 C10H11N+ 145.0886 -1.66
  146.0965 1 C10H12N+ 146.0964 0.37
  147.0679 1 C9H9NO+ 147.0679 0.37
  147.1043 1 C10H13N+ 147.1043 0.4
  148.0757 1 C9H10NO+ 148.0757 0.2
  148.1121 1 C10H14N+ 148.1121 0.3
  149.096 1 C10H13O+ 149.0961 -0.48
  158.0964 1 C11H12N+ 158.0964 -0.04
  159.1041 1 C11H13N+ 159.1043 -1.07
  160.1121 1 C11H14N+ 160.1121 0.28
  161.0836 1 C10H11NO+ 161.0835 0.53
  162.0914 1 C10H12NO+ 162.0913 0.49
  162.1281 1 C11H16N+ 162.1277 2.25
  174.1277 1 C12H16N+ 174.1277 0.08
  175.0991 1 C11H13NO+ 175.0992 -0.37
  175.1356 1 C12H17N+ 175.1356 0.17
  176.107 1 C11H14NO+ 176.107 -0.17
  176.1434 1 C12H18N+ 176.1434 -0.09
  177.115 1 C11H15NO+ 177.1148 0.87
  186.1274 1 C13H16N+ 186.1277 -1.59
  187.0994 1 C12H13NO+ 187.0992 1.47
  188.1434 1 C13H18N+ 188.1434 -0.03
  193.1095 1 C11H15NO2+ 193.1097 -1.19
  204.1381 1 C13H18NO+ 204.1383 -0.79
  205.1102 1 C12H15NO2+ 205.1097 2.05
  206.1175 1 C12H16NO2+ 206.1176 -0.36
  234.1489 1 C14H20NO2+ 234.1489 0.11
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  59.0491 3339.8 5
  70.0651 9391.8 14
  91.0542 30923 46
  93.0699 22795.3 34
  99.0679 44382.9 66
  103.0542 8941.2 13
  105.0698 27581.3 41
  109.0648 8737.7 13
  117.07 13007.7 19
  118.0652 40275.4 60
  119.0729 10799.2 16
  119.0855 88711.3 133
  120.0808 305031.4 458
  129.07 2771.9 4
  130.0647 7585.9 11
  131.073 10243.8 15
  131.0856 11395 17
  132.0808 28770.3 43
  133.0523 18740.9 28
  133.0887 23575.1 35
  133.1012 7853.1 11
  134.0964 44718.3 67
  135.1042 27689.7 41
  136.1121 3411.5 5
  143.0728 5969.9 8
  144.0811 5258.2 7
  145.0884 7207.6 10
  146.0965 228722.2 343
  147.0679 109473.7 164
  147.1043 21707.8 32
  148.0757 280090.9 421
  148.1121 258369.7 388
  149.096 5358.8 8
  158.0964 41613.3 62
  159.1041 4374.6 6
  160.1121 228427.6 343
  161.0836 15141.7 22
  162.0914 26558.2 39
  162.1281 3460.7 5
  174.1277 14618.3 21
  175.0991 5480 8
  175.1356 53222.6 80
  176.107 39333.2 59
  176.1434 60572.8 91
  177.115 3817.7 5
  186.1274 9034.7 13
  187.0994 3856.4 5
  188.1434 26738.2 40
  193.1095 6064.8 9
  204.1381 3500.6 5
  205.1102 3686.2 5
  206.1175 170989.8 257
  234.1489 664563.9 999
