ACCESSION: EA006712
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -0.53
  70.0652 1 C4H8N+ 70.0651 1.35
  77.0388 1 C6H5+ 77.0386 2.38
  79.0542 1 C6H7+ 79.0542 0.3
  91.0542 1 C7H7+ 91.0542 0.04
  92.0621 1 C7H8+ 92.0621 0.09
  93.0699 1 C7H9+ 93.0699 0.14
  98.0597 1 C5H8NO+ 98.06 -3.16
  99.0679 1 C5H9NO+ 99.0679 0.15
  103.0542 1 C8H7+ 103.0542 -0.45
  104.0619 1 C8H8+ 104.0621 -1.94
  105.0575 1 C7H7N+ 105.0573 1.8
  105.0699 1 C8H9+ 105.0699 0.13
  106.0653 1 C7H8N+ 106.0651 1.36
  107.0732 1 C7H9N+ 107.073 1.95
  108.0808 1 C7H10N+ 108.0808 0.13
  109.0648 1 C7H9O+ 109.0648 -0.29
  115.0542 1 C9H7+ 115.0542 -0.49
  117.0573 1 C8H7N+ 117.0573 -0.26
  117.0699 1 C9H9+ 117.0699 0.2
  118.0652 1 C8H8N+ 118.0651 0.29
  119.0489 1 C8H7O+ 119.0491 -1.69
  119.073 1 C8H9N+ 119.073 0.41
  119.0855 1 C9H11+ 119.0855 0.03
  120.0808 1 C8H10N+ 120.0808 0.29
  121.0648 1 C8H9O+ 121.0648 0.32
  129.0699 1 C10H9+ 129.0699 0.34
  130.0652 1 C9H8N+ 130.0651 0.42
  131.073 1 C9H9N+ 131.073 0.3
  131.0855 1 C10H11+ 131.0855 0.1
  132.0808 1 C9H10N+ 132.0808 -0.04
  133.0522 1 C8H7NO+ 133.0522 -0.04
  133.0886 1 C9H11N+ 133.0886 0.22
  133.1011 1 C10H13+ 133.1012 -0.58
  134.0964 1 C9H12N+ 134.0964 0.03
  135.1042 1 C9H13N+ 135.1043 -0.23
  136.1125 1 C9H14N+ 136.1121 2.9
  143.0729 1 C10H9N+ 143.073 -0.07
  144.0807 1 C10H10N+ 144.0808 -0.53
  145.0886 1 C10H11N+ 145.0886 -0.14
  146.06 1 C9H8NO+ 146.06 -0.28
  146.0964 1 C10H12N+ 146.0964 -0.04
  147.0679 1 C9H9NO+ 147.0679 0.03
  147.1043 1 C10H13N+ 147.1043 0.13
  148.0757 1 C9H10NO+ 148.0757 0
  148.1121 1 C10H14N+ 148.1121 0.23
  149.0954 1 C10H13O+ 149.0961 -4.3
  158.0963 1 C11H12N+ 158.0964 -0.54
  159.1045 1 C11H13N+ 159.1043 1.25
  160.0755 1 C10H10NO+ 160.0757 -1.44
  160.1121 1 C11H14N+ 160.1121 0.21
  161.0833 1 C10H11NO+ 161.0835 -1.52
  161.12 1 C11H15N+ 161.1199 0.74
  162.0913 1 C10H12NO+ 162.0913 -0.37
  172.1126 1 C12H14N+ 172.1121 3.05
  174.1276 1 C12H16N+ 174.1277 -0.72
  175.1355 1 C12H17N+ 175.1356 -0.23
  176.107 1 C11H14NO+ 176.107 -0.06
  176.1434 1 C12H18N+ 176.1434 0.19
  188.1433 1 C13H18N+ 188.1434 -0.14
  193.1094 1 C11H15NO2+ 193.1097 -1.92
  206.1175 1 C12H16NO2+ 206.1176 -0.17
  234.1489 1 C14H20NO2+ 234.1489 0.36
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  59.0491 3314.2 7
  70.0652 6851.4 14
  77.0388 3613.9 7
  79.0542 5207.1 11
  91.0542 71456.1 155
  92.0621 2327.3 5
  93.0699 72421.8 157
  98.0597 2267.7 4
  99.0679 21721.3 47
  103.0542 21165.1 45
  104.0619 4514.7 9
  105.0575 2879.8 6
  105.0699 46705.3 101
  106.0653 7158.6 15
  107.0732 5217.6 11
  108.0808 5830.6 12
  109.0648 8999.5 19
  115.0542 6025.6 13
  117.0573 8677.4 18
  117.0699 26369.3 57
  118.0652 86869.3 188
  119.0489 5698.4 12
  119.073 59284.4 128
  119.0855 68510.2 148
  120.0808 460448.4 999
  121.0648 6610.2 14
  129.0699 7587.4 16
  130.0652 14675.3 31
  131.073 27952 60
  131.0855 12120.3 26
  132.0808 61406.7 133
  133.0522 57701.9 125
  133.0886 54905 119
  133.1011 9578.9 20
  134.0964 52121.4 113
  135.1042 20754 45
  136.1125 2169.2 4
  143.0729 7888.3 17
  144.0807 11349.9 24
  145.0886 17028.3 36
  146.06 26890.3 58
  146.0964 184551 400
  147.0679 130138.9 282
  147.1043 19189.2 41
  148.0757 151775.8 329
  148.1121 177942.1 386
  149.0954 2229.2 4
  158.0963 27741.5 60
  159.1045 5292.5 11
  160.0755 8329.3 18
  160.1121 156863.1 340
  161.0833 9019.6 19
  161.12 4277.9 9
  162.0913 29902.9 64
  172.1126 2812.2 6
  174.1276 11230.3 24
  175.1355 9790.7 21
  176.107 13272.1 28
  176.1434 24722.1 53
  188.1433 8132.3 17
  193.1094 2260.1 4
  206.1175 47724.7 103
  234.1489 68022.6 147
