ACCESSION: EA006714
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  91.0543 1 C7H7+ 91.0542 0.48
  93.0698 1 C7H9+ 93.0699 -0.5
  98.0598 1 C5H8NO+ 98.06 -1.94
  99.0679 1 C5H9NO+ 99.0679 0.05
  105.0698 1 C8H9+ 105.0699 -0.92
  116.0708 1 C5H10NO2+ 116.0706 1.77
  117.0699 1 C9H9+ 117.0699 0.28
  118.0651 1 C8H8N+ 118.0651 0.04
  119.0855 1 C9H11+ 119.0855 0.03
  120.0808 1 C8H10N+ 120.0808 0.04
  131.073 1 C9H9N+ 131.073 0.68
  131.0855 1 C10H11+ 131.0855 -0.13
  132.0808 1 C9H10N+ 132.0808 -0.12
  133.0885 1 C9H11N+ 133.0886 -0.68
  134.0963 1 C9H12N+ 134.0964 -0.86
  135.0807 1 C9H11O+ 135.0804 1.84
  135.1042 1 C9H13N+ 135.1043 -0.08
  145.0884 1 C10H11N+ 145.0886 -1.52
  146.0965 1 C10H12N+ 146.0964 0.51
  147.068 1 C9H9NO+ 147.0679 0.64
  147.1044 1 C10H13N+ 147.1043 0.81
  147.117 1 C11H15+ 147.1168 0.84
  148.0757 1 C9H10NO+ 148.0757 0.07
  148.1122 1 C10H14N+ 148.1121 0.5
  149.0961 1 C10H13O+ 149.0961 -0.21
  158.0964 1 C11H12N+ 158.0964 0.03
  159.1042 1 C11H13N+ 159.1043 -0.07
  160.1121 1 C11H14N+ 160.1121 0.34
  172.1118 1 C12H14N+ 172.1121 -1.89
  173.1198 1 C12H15N+ 173.1199 -0.35
  174.1278 1 C12H16N+ 174.1277 0.54
  175.1356 1 C12H17N+ 175.1356 0.22
  176.1069 1 C11H14NO+ 176.107 -0.29
  176.1433 1 C12H18N+ 176.1434 -0.2
  177.1147 1 C11H15NO+ 177.1148 -0.48
  186.1276 1 C13H16N+ 186.1277 -0.73
  187.099 1 C12H13NO+ 187.0992 -0.94
  188.1434 1 C13H18N+ 188.1434 -0.09
  192.1019 1 C11H14NO2+ 192.1019 -0.08
  193.1097 1 C11H15NO2+ 193.1097 -0.36
  204.1383 1 C13H18NO+ 204.1383 -0.15
  205.1096 1 C12H15NO2+ 205.1097 -0.54
  206.1176 1 C12H16NO2+ 206.1176 0.02
  206.1538 1 C13H20NO+ 206.1539 -0.54
  216.1382 1 C14H18NO+ 216.1383 -0.56
  219.1251 1 C13H17NO2+ 219.1254 -1.28
  234.1484 1 C14H20NO2+ 234.1489 -1.73
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  91.0543 2602.6 6
  93.0698 3106.7 8
  98.0598 1613.9 4
  99.0679 30724 81
  105.0698 3089.2 8
  116.0708 2561.8 6
  117.0699 2481.6 6
  118.0651 15299.8 40
  119.0855 54027.3 143
  120.0808 62771.7 166
  131.073 1580.1 4
  131.0855 4548 12
  132.0808 10393.2 27
  133.0885 5081.2 13
  134.0963 4828.2 12
  135.0807 1607.2 4
  135.1042 7397.7 19
  145.0884 2595.4 6
  146.0965 274643.2 730
  147.068 8207.2 21
  147.1044 5426.1 14
  147.117 4116.7 10
  148.0757 129720.9 344
  148.1122 375629.5 999
  149.0961 6791.8 18
  158.0964 26185.7 69
  159.1042 13276.4 35
  160.1121 236093 627
  172.1118 3315.7 8
  173.1198 6676.2 17
  174.1278 11128.6 29
  175.1356 242430.8 644
  176.1069 76320.1 202
  176.1433 129974.6 345
  177.1147 12364.4 32
  186.1276 6520.4 17
  187.099 1551.1 4
  188.1434 180066.1 478
  192.1019 6038 16
  193.1097 32143 85
  204.1383 5780.1 15
  205.1096 10099.5 26
  206.1176 279978.5 744
  206.1538 23327.3 62
  216.1382 49911.1 132
  219.1251 2047.7 5
  234.1484 12685.8 33
