ACCESSION: MSBNK-Eawag-EA006714
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-002b-0910000000-d13105d56cff3645f632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.48
  93.0698 C7H9+ 1 93.0699 -0.5
  98.0598 C5H8NO+ 1 98.06 -1.94
  99.0679 C5H9NO+ 1 99.0679 0.05
  105.0698 C8H9+ 1 105.0699 -0.92
  116.0708 C5H10NO2+ 1 116.0706 1.77
  117.0699 C9H9+ 1 117.0699 0.28
  118.0651 C8H8N+ 1 118.0651 0.04
  119.0855 C9H11+ 1 119.0855 0.03
  120.0808 C8H10N+ 1 120.0808 0.04
  131.073 C9H9N+ 1 131.073 0.68
  131.0855 C10H11+ 1 131.0855 -0.13
  132.0808 C9H10N+ 1 132.0808 -0.12
  133.0885 C9H11N+ 1 133.0886 -0.68
  134.0963 C9H12N+ 1 134.0964 -0.86
  135.0807 C9H11O+ 1 135.0804 1.84
  135.1042 C9H13N+ 1 135.1043 -0.08
  145.0884 C10H11N+ 1 145.0886 -1.52
  146.0965 C10H12N+ 1 146.0964 0.51
  147.068 C9H9NO+ 1 147.0679 0.64
  147.1044 C10H13N+ 1 147.1043 0.81
  147.117 C11H15+ 1 147.1168 0.84
  148.0757 C9H10NO+ 1 148.0757 0.07
  148.1122 C10H14N+ 1 148.1121 0.5
  149.0961 C10H13O+ 1 149.0961 -0.21
  158.0964 C11H12N+ 1 158.0964 0.03
  159.1042 C11H13N+ 1 159.1043 -0.07
  160.1121 C11H14N+ 1 160.1121 0.34
  172.1118 C12H14N+ 1 172.1121 -1.89
  173.1198 C12H15N+ 1 173.1199 -0.35
  174.1278 C12H16N+ 1 174.1277 0.54
  175.1356 C12H17N+ 1 175.1356 0.22
  176.1069 C11H14NO+ 1 176.107 -0.29
  176.1433 C12H18N+ 1 176.1434 -0.2
  177.1147 C11H15NO+ 1 177.1148 -0.48
  186.1276 C13H16N+ 1 186.1277 -0.73
  187.099 C12H13NO+ 1 187.0992 -0.94
  188.1434 C13H18N+ 1 188.1434 -0.09
  192.1019 C11H14NO2+ 1 192.1019 -0.08
  193.1097 C11H15NO2+ 1 193.1097 -0.36
  204.1383 C13H18NO+ 1 204.1383 -0.15
  205.1096 C12H15NO2+ 1 205.1097 -0.54
  206.1176 C12H16NO2+ 1 206.1176 0.02
  206.1538 C13H20NO+ 1 206.1539 -0.54
  216.1382 C14H18NO+ 1 216.1383 -0.56
  219.1251 C13H17NO2+ 1 219.1254 -1.28
  234.1484 C14H20NO2+ 1 234.1489 -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
//