ACCESSION: EA006713
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  65.0385 1 C5H5+ 65.0386 -0.87
  70.0652 1 C4H8N+ 70.0651 0.63
  77.0386 1 C6H5+ 77.0386 0.04
  79.0542 1 C6H7+ 79.0542 0.17
  91.0542 1 C7H7+ 91.0542 0.26
  92.0621 1 C7H8+ 92.0621 0.2
  93.0699 1 C7H9+ 93.0699 0.14
  99.0678 1 C5H9NO+ 99.0679 -0.26
  103.0542 1 C8H7+ 103.0542 -0.26
  104.0495 1 C7H6N+ 104.0495 -0.05
  104.0621 1 C8H8+ 104.0621 0.75
  105.0448 1 C6H5N2+ 105.0447 0.62
  105.0573 1 C7H7N+ 105.0573 -0.1
  105.0699 1 C8H9+ 105.0699 0.03
  106.0652 1 C7H8N+ 106.0651 0.23
  107.0729 1 C7H9N+ 107.073 -0.66
  107.0854 1 C8H11+ 107.0855 -0.81
  108.0808 1 C7H10N+ 108.0808 -0.05
  109.0648 1 C7H9O+ 109.0648 0.35
  115.0542 1 C9H7+ 115.0542 0.12
  116.0621 1 C9H8+ 116.0621 0.16
  117.0573 1 C8H7N+ 117.0573 -0.09
  117.0699 1 C9H9+ 117.0699 -0.14
  118.0652 1 C8H8N+ 118.0651 0.29
  119.0492 1 C8H7O+ 119.0491 0.16
  119.073 1 C8H9N+ 119.073 0.08
  119.0855 1 C9H11+ 119.0855 -0.06
  120.0808 1 C8H10N+ 120.0808 0.2
  121.0648 1 C8H9O+ 121.0648 -0.34
  129.0698 1 C10H9+ 129.0699 -0.75
  130.0651 1 C9H8N+ 130.0651 -0.12
  131.0729 1 C9H9N+ 131.073 -0.16
  131.0854 1 C10H11+ 131.0855 -0.74
  132.0443 1 C8H6NO+ 132.0444 -0.46
  132.0808 1 C9H10N+ 132.0808 0.03
  133.0522 1 C8H7NO+ 133.0522 -0.04
  133.0886 1 C9H11N+ 133.0886 -0.31
  134.0964 1 C9H12N+ 134.0964 -0.19
  135.1042 1 C9H13N+ 135.1043 -0.15
  143.0729 1 C10H9N+ 143.073 -0.14
  144.0808 1 C10H10N+ 144.0808 0.03
  145.0886 1 C10H11N+ 145.0886 0.13
  146.06 1 C9H8NO+ 146.06 -0.07
  146.0964 1 C10H12N+ 146.0964 0.03
  147.0679 1 C9H9NO+ 147.0679 0.03
  147.0916 1 C9H11N2+ 147.0917 -0.58
  147.1043 1 C10H13N+ 147.1043 0.13
  148.0756 1 C9H10NO+ 148.0757 -0.27
  148.1121 1 C10H14N+ 148.1121 -0.11
  158.0965 1 C11H12N+ 158.0964 0.22
  159.1045 1 C11H13N+ 159.1043 1.75
  160.0757 1 C10H10NO+ 160.0757 -0.19
  160.112 1 C11H14N+ 160.1121 -0.22
  161.0834 1 C10H11NO+ 161.0835 -0.47
  161.1202 1 C11H15N+ 161.1199 2.04
  162.0913 1 C10H12NO+ 162.0913 0
  162.1279 1 C11H16N+ 162.1277 1.2
  172.1119 1 C12H14N+ 172.1121 -1.02
  174.1278 1 C12H16N+ 174.1277 0.25
  176.1068 1 C11H14NO+ 176.107 -1.14
  176.1433 1 C12H18N+ 176.1434 -0.15
  206.1174 1 C12H16NO2+ 206.1176 -0.66
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  65.0385 2592.7 7
  70.0652 4841.4 13
  77.0386 12903 35
  79.0542 13571.5 37
  91.0542 133348.1 370
  92.0621 7445.9 20
  93.0699 106630.1 296
  99.0678 6027.9 16
  103.0542 30357.2 84
  104.0495 5832.3 16
  104.0621 8968.9 24
  105.0448 2775.4 7
  105.0573 11615.6 32
  105.0699 45142.8 125
  106.0652 12502.1 34
  107.0729 4091.9 11
  107.0854 2904.4 8
  108.0808 5672.2 15
  109.0648 6868.4 19
  115.0542 10446.9 29
  116.0621 4094.8 11
  117.0573 15310.1 42
  117.0699 29390.6 81
  118.0652 137069.9 380
  119.0492 8256.7 22
  119.073 97905.1 272
  119.0855 45253.8 125
  120.0808 359415.8 999
  121.0648 3572.2 9
  129.0698 5115.5 14
  130.0651 18720.1 52
  131.0729 44119.1 122
  131.0854 5581.6 15
  132.0443 4647.3 12
  132.0808 66339.2 184
  133.0522 70736.5 196
  133.0886 59517.5 165
  134.0964 41139.8 114
  135.1042 12458.9 34
  143.0729 6617.2 18
  144.0808 16322.6 45
  145.0886 24564.1 68
  146.06 41531.3 115
  146.0964 80395.5 223
  147.0679 71775.5 199
  147.0916 5259 14
  147.1043 7385.4 20
  148.0756 39583.3 110
  148.1121 66488.6 184
  158.0965 17239 47
  159.1045 2554.7 7
  160.0757 4567.3 12
  160.112 70439 195
  161.0834 2443.4 6
  161.1202 1621.5 4
  162.0913 13173.4 36
  162.1279 2071.7 5
  172.1119 2132.8 5
  174.1278 4638.7 12
  176.1068 3479.1 9
  176.1433 5542.1 15
  206.1174 4907.9 13
