ACCESSION: MSBNK-Eawag-EA006707
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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: C₁₄H₁₉NO₂
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$LINK: CHEMSPIDER 156619
CH$LINK: COMPTOX DTXSID30891443

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00xu-1900000000-4bfcfaaa5295328b3cb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  70.065 C4H8N+ 1 70.0651 -1.79
  77.0386 C6H5+ 1 77.0386 0.04
  79.0543 C6H7+ 1 79.0542 1.31
  91.0542 C7H7+ 1 91.0542 -0.18
  92.062 C7H8+ 1 92.0621 -0.24
  93.0698 C7H9+ 1 93.0699 -0.5
  99.0679 C5H9NO+ 1 99.0679 0.25
  103.0543 C8H7+ 1 103.0542 0.52
  104.0495 C7H6N+ 1 104.0495 0.23
  104.062 C8H8+ 1 104.0621 -0.5
  105.0451 C6H5N2+ 1 105.0447 3.76
  105.0573 C7H7N+ 1 105.0573 0.37
  105.0699 C8H9+ 1 105.0699 0.41
  106.0651 C7H8N+ 1 106.0651 -0.05
  107.0728 C7H9N+ 1 107.073 -1.03
  107.0852 C8H11+ 1 107.0855 -3.05
  108.0804 C7H10N+ 1 108.0808 -3.11
  115.0542 C9H7+ 1 115.0542 -0.23
  116.0624 C9H8+ 1 116.0621 3.43
  117.0575 C8H7N+ 1 117.0573 1.79
  117.0699 C9H9+ 1 117.0699 -0.23
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.0488 C8H7O+ 1 119.0491 -2.61
  119.073 C8H9N+ 1 119.073 0.08
  119.0855 C9H11+ 1 119.0855 -0.56
  120.0808 C8H10N+ 1 120.0808 0.2
  129.0701 C10H9+ 1 129.0699 1.34
  130.0651 C9H8N+ 1 130.0651 -0.35
  131.0729 C9H9N+ 1 131.073 -0.39
  131.086 C10H11+ 1 131.0855 3.38
  132.044 C8H6NO+ 1 132.0444 -2.73
  132.0807 C9H10N+ 1 132.0808 -0.65
  133.0522 C8H7NO+ 1 133.0522 -0.49
  133.0885 C9H11N+ 1 133.0886 -0.76
  134.0964 C9H12N+ 1 134.0964 0.03
  135.1044 C9H13N+ 1 135.1043 0.81
  143.0728 C10H9N+ 1 143.073 -1.05
  144.0806 C10H10N+ 1 144.0808 -1.22
  145.0886 C10H11N+ 1 145.0886 0.27
  146.0599 C9H8NO+ 1 146.06 -0.82
  146.0965 C10H12N+ 1 146.0964 0.17
  147.0678 C9H9NO+ 1 147.0679 -0.44
  147.0922 C9H11N2+ 1 147.0917 3.77
  147.1043 C10H13N+ 1 147.1043 0.47
  148.0756 C9H10NO+ 1 148.0757 -0.41
  148.112 C10H14N+ 1 148.1121 -0.51
  158.0963 C11H12N+ 1 158.0964 -0.8
  160.0755 C10H10NO+ 1 160.0757 -1.38
  160.112 C11H14N+ 1 160.1121 -0.22
  162.0912 C10H12NO+ 1 162.0913 -0.62
  172.1116 C12H14N+ 1 172.1121 -2.53
  174.1286 C12H16N+ 1 174.1277 4.85
  176.107 C11H14NO+ 1 176.107 -0.23
  176.1439 C12H18N+ 1 176.1434 2.92
  206.1176 C12H16NO2+ 1 206.1176 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
//