ACCESSION: EA006705
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 60%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$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)}
  70.0651 1 C4H8N+ 70.0651 -0.65
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0699 1 C7H9+ 93.0699 0.47
  99.0678 1 C5H9NO+ 99.0679 -0.56
  103.054 1 C8H7+ 103.0542 -1.91
  105.07 1 C8H9+ 105.0699 0.7
  109.0651 1 C7H9O+ 109.0648 2.46
  117.0696 1 C9H9+ 117.0699 -2.71
  118.0651 1 C8H8N+ 118.0651 -0.22
  119.0729 1 C8H9N+ 119.073 -0.43
  119.0855 1 C9H11+ 119.0855 -0.31
  120.0808 1 C8H10N+ 120.0808 0.2
  130.0653 1 C9H8N+ 130.0651 1.26
  131.0724 1 C9H9N+ 131.073 -4.05
  131.0858 1 C10H11+ 131.0855 2.08
  132.0807 1 C9H10N+ 132.0808 -0.65
  133.0521 1 C8H7NO+ 133.0522 -1.02
  133.0885 1 C9H11N+ 133.0886 -0.38
  133.1008 1 C10H13+ 133.1012 -2.76
  134.0964 1 C9H12N+ 134.0964 0.03
  135.1043 1 C9H13N+ 135.1043 0.36
  144.0807 1 C10H10N+ 144.0808 -0.25
  145.0887 1 C10H11N+ 145.0886 0.55
  146.0965 1 C10H12N+ 146.0964 0.3
  147.0678 1 C9H9NO+ 147.0679 -0.24
  147.1046 1 C10H13N+ 147.1043 2.37
  148.0756 1 C9H10NO+ 148.0757 -0.41
  148.1121 1 C10H14N+ 148.1121 -0.11
  158.0961 1 C11H12N+ 158.0964 -1.81
  159.1041 1 C11H13N+ 159.1043 -1.26
  160.112 1 C11H14N+ 160.1121 -0.35
  161.0828 1 C10H11NO+ 161.0835 -4.69
  162.0912 1 C10H12NO+ 162.0913 -0.68
  174.1277 1 C12H16N+ 174.1277 0.08
  175.1353 1 C12H17N+ 175.1356 -1.38
  176.1069 1 C11H14NO+ 176.107 -0.8
  176.1434 1 C12H18N+ 176.1434 0.02
  186.1277 1 C13H16N+ 186.1277 -0.19
  188.1431 1 C13H18N+ 188.1434 -1.52
  193.1097 1 C11H15NO2+ 193.1097 -0.21
  206.1175 1 C12H16NO2+ 206.1176 -0.22
  216.1385 1 C14H18NO+ 216.1383 0.88
  234.1489 1 C14H20NO2+ 234.1489 0.19
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  70.0651 12934.9 11
  91.0542 50108.3 43
  93.0699 34630.8 30
  99.0678 71138.1 61
  103.054 9250.9 8
  105.07 40806.9 35
  109.0651 8960.6 7
  117.0696 26318.6 22
  118.0651 69017.1 60
  119.0729 20863.7 18
  119.0855 153507.1 133
  120.0808 492503.4 428
  130.0653 20341.1 17
  131.0724 12459.2 10
  131.0858 19879.7 17
  132.0807 41941.1 36
  133.0521 39498.6 34
  133.0885 46139.8 40
  133.1008 14906.6 12
  134.0964 69791 60
  135.1043 40988.4 35
  144.0807 14318.4 12
  145.0887 15083.1 13
  146.0965 386186.1 336
  147.0678 197277 171
  147.1046 35058.7 30
  148.0756 484842.9 422
  148.1121 404021.2 351
  158.0961 54777.9 47
  159.1041 18148.3 15
  160.112 349985 304
  161.0828 17893.3 15
  162.0912 52844.9 45
  174.1277 20393.2 17
  175.1353 82252.3 71
  176.1069 60996.1 53
  176.1434 100822.7 87
  186.1277 12103 10
  188.1431 57081 49
  193.1097 16040.7 13
  206.1175 265496.8 231
  216.1385 9390.8 8
  234.1489 1147654 999
