ACCESSION: MSBNK-Eawag-EA006701
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-002b-0910000000-dd73bc92c1d89f63b3d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.2
  91.0539 C7H7+ 1 91.0542 -3.59
  99.0678 C5H9NO+ 1 99.0679 -0.46
  105.0697 C8H9+ 1 105.0699 -1.97
  116.0709 C5H10NO2+ 1 116.0706 2.37
  118.0652 C8H8N+ 1 118.0651 0.21
  119.0856 C9H11+ 1 119.0855 0.28
  120.0807 C8H10N+ 1 120.0808 -0.21
  131.0731 C9H9N+ 1 131.073 0.83
  131.0859 C10H11+ 1 131.0855 2.54
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.0888 C9H11N+ 1 133.0886 1.8
  134.0965 C9H12N+ 1 134.0964 0.7
  135.0805 C9H11O+ 1 135.0804 0.66
  135.1043 C9H13N+ 1 135.1043 0.14
  145.0887 C10H11N+ 1 145.0886 0.61
  146.0965 C10H12N+ 1 146.0964 0.51
  147.0679 C9H9NO+ 1 147.0679 0.51
  147.1043 C10H13N+ 1 147.1043 0.2
  147.1172 C11H15+ 1 147.1168 2.67
  148.0756 C9H10NO+ 1 148.0757 -0.75
  148.1121 C10H14N+ 1 148.1121 0.1
  149.0956 C10H13O+ 1 149.0961 -3.43
  158.0964 C11H12N+ 1 158.0964 -0.48
  159.104 C11H13N+ 1 159.1043 -1.39
  160.112 C11H14N+ 1 160.1121 -0.29
  172.1119 C12H14N+ 1 172.1121 -0.91
  173.1199 C12H15N+ 1 173.1199 -0.12
  174.1275 C12H16N+ 1 174.1277 -1.41
  175.1355 C12H17N+ 1 175.1356 -0.29
  176.1068 C11H14NO+ 1 176.107 -1.37
  176.1434 C12H18N+ 1 176.1434 -0.09
  177.1148 C11H15NO+ 1 177.1148 -0.26
  186.1273 C13H16N+ 1 186.1277 -2.4
  188.1433 C13H18N+ 1 188.1434 -0.3
  192.1011 C11H14NO2+ 1 192.1019 -4.4
  193.1097 C11H15NO2+ 1 193.1097 -0.21
  204.1383 C13H18NO+ 1 204.1383 0.24
  205.1098 C12H15NO2+ 1 205.1097 0.58
  206.1175 C12H16NO2+ 1 206.1176 -0.32
  206.1532 C13H20NO+ 1 206.1539 -3.54
  216.1381 C14H18NO+ 1 216.1383 -0.79
  219.1254 C13H17NO2+ 1 219.1254 0.04
  234.1486 C14H20NO2+ 1 234.1489 -1.05
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  70.0652 7801.4 6
  91.0539 7985.3 7
  99.0678 99085.4 88
  105.0697 11797.1 10
  116.0709 7115.2 6
  118.0652 40427.9 35
  119.0856 194582.5 173
  120.0807 167726.3 149
  131.0731 9106.8 8
  131.0859 12118.6 10
  132.0807 24678.3 21
  133.0888 14575.4 12
  134.0965 23593.3 21
  135.0805 7633.7 6
  135.1043 17503.4 15
  145.0887 5656.9 5
  146.0965 769483.3 685
  147.0679 27292.2 24
  147.1043 19894.3 17
  147.1172 17789.4 15
  148.0756 377096.7 335
  148.1121 1121954.2 999
  149.0956 16000.1 14
  158.0964 82632 73
  159.104 53465.3 47
  160.112 715284 636
  172.1119 13093.9 11
  173.1199 11914.1 10
  174.1275 41018.4 36
  175.1355 691607.7 615
  176.1068 229315.1 204
  176.1434 395104.5 351
  177.1148 58330.8 51
  186.1273 19500.1 17
  188.1433 519437.3 462
  192.1011 19446.8 17
  193.1097 96939.6 86
  204.1383 23714.7 21
  205.1098 35300 31
  206.1175 831896.4 740
  206.1532 69475.4 61
  216.1381 150624.2 134
  219.1254 10072.6 8
  234.1486 144493.9 128
//