ACCESSION: EA006707
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  65.0386 1 C5H5+ 65.0386 -0.41
  70.065 1 C4H8N+ 70.0651 -1.79
  77.0386 1 C6H5+ 77.0386 0.04
  79.0543 1 C6H7+ 79.0542 1.31
  91.0542 1 C7H7+ 91.0542 -0.18
  92.062 1 C7H8+ 92.0621 -0.24
  93.0698 1 C7H9+ 93.0699 -0.5
  99.0679 1 C5H9NO+ 99.0679 0.25
  103.0543 1 C8H7+ 103.0542 0.52
  104.0495 1 C7H6N+ 104.0495 0.23
  104.062 1 C8H8+ 104.0621 -0.5
  105.0451 1 C6H5N2+ 105.0447 3.76
  105.0573 1 C7H7N+ 105.0573 0.37
  105.0699 1 C8H9+ 105.0699 0.41
  106.0651 1 C7H8N+ 106.0651 -0.05
  107.0728 1 C7H9N+ 107.073 -1.03
  107.0852 1 C8H11+ 107.0855 -3.05
  108.0804 1 C7H10N+ 108.0808 -3.11
  115.0542 1 C9H7+ 115.0542 -0.23
  116.0624 1 C9H8+ 116.0621 3.43
  117.0575 1 C8H7N+ 117.0573 1.79
  117.0699 1 C9H9+ 117.0699 -0.23
  118.0651 1 C8H8N+ 118.0651 -0.13
  119.0488 1 C8H7O+ 119.0491 -2.61
  119.073 1 C8H9N+ 119.073 0.08
  119.0855 1 C9H11+ 119.0855 -0.56
  120.0808 1 C8H10N+ 120.0808 0.2
  129.0701 1 C10H9+ 129.0699 1.34
  130.0651 1 C9H8N+ 130.0651 -0.35
  131.0729 1 C9H9N+ 131.073 -0.39
  131.086 1 C10H11+ 131.0855 3.38
  132.044 1 C8H6NO+ 132.0444 -2.73
  132.0807 1 C9H10N+ 132.0808 -0.65
  133.0522 1 C8H7NO+ 133.0522 -0.49
  133.0885 1 C9H11N+ 133.0886 -0.76
  134.0964 1 C9H12N+ 134.0964 0.03
  135.1044 1 C9H13N+ 135.1043 0.81
  143.0728 1 C10H9N+ 143.073 -1.05
  144.0806 1 C10H10N+ 144.0808 -1.22
  145.0886 1 C10H11N+ 145.0886 0.27
  146.0599 1 C9H8NO+ 146.06 -0.82
  146.0965 1 C10H12N+ 146.0964 0.17
  147.0678 1 C9H9NO+ 147.0679 -0.44
  147.0922 1 C9H11N2+ 147.0917 3.77
  147.1043 1 C10H13N+ 147.1043 0.47
  148.0756 1 C9H10NO+ 148.0757 -0.41
  148.112 1 C10H14N+ 148.1121 -0.51
  158.0963 1 C11H12N+ 158.0964 -0.8
  160.0755 1 C10H10NO+ 160.0757 -1.38
  160.112 1 C11H14N+ 160.1121 -0.22
  162.0912 1 C10H12NO+ 162.0913 -0.62
  172.1116 1 C12H14N+ 172.1121 -2.53
  174.1286 1 C12H16N+ 174.1277 4.85
  176.107 1 C11H14NO+ 176.107 -0.23
  176.1439 1 C12H18N+ 176.1434 2.92
  206.1176 1 C12H16NO2+ 206.1176 0.46
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  65.0386 4970.9 7
  70.065 5708.7 8
  77.0386 26657.5 41
  79.0543 24553.4 38
  91.0542 233469.5 362
  92.062 18898.6 29
  93.0698 180847.5 280
  99.0679 16033.6 24
  103.0543 54740.4 84
  104.0495 12368.2 19
  104.062 21455.4 33
  105.0451 7238.3 11
  105.0573 20054.9 31
  105.0699 72946.7 113
  106.0651 20044.7 31
  107.0728 14056.4 21
  107.0852 6201.2 9
  108.0804 12675.8 19
  115.0542 16994.1 26
  116.0624 8112.4 12
  117.0575 31495.6 48
  117.0699 62388.6 96
  118.0651 233644 362
  119.0488 11528.9 17
  119.073 169034.1 262
  119.0855 86852 134
  120.0808 643781.9 999
  129.0701 7869.8 12
  130.0651 43619.2 67
  131.0729 86613.6 134
  131.086 12656.6 19
  132.044 7540.7 11
  132.0807 127693.2 198
  133.0522 133805.8 207
  133.0885 112638.6 174
  134.0964 82670.3 128
  135.1044 20122.1 31
  143.0728 13733.2 21
  144.0806 30837.6 47
  145.0886 36197.2 56
  146.0599 75236.3 116
  146.0965 146919.7 227
  147.0678 128273.6 199
  147.0922 11564.4 17
  147.1043 14027.2 21
  148.0756 81618.2 126
  148.112 118016.9 183
  158.0963 23853.4 37
  160.0755 10362 16
  160.112 138442.6 214
  162.0912 26238.5 40
  172.1116 7223.6 11
  174.1286 6851.8 10
  176.107 8085.4 12
  176.1439 10544.5 16
  206.1176 5248.5 8
