MassBank Record: EA006704



 Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA006704
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 45%; 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: 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 45 % (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$SPLASH: splash10-001i-0290000000-525f887c919ca947881b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0649 C4H8N+ 1 70.0651 -3.93 99.0679 C5H9NO+ 1 99.0679 0.25 105.0696 C8H9+ 1 105.0699 -2.16 118.0648 C8H8N+ 1 118.0651 -2.42 119.0854 C9H11+ 1 119.0855 -1.23 120.0807 C8H10N+ 1 120.0808 -0.71 134.0964 C9H12N+ 1 134.0964 -0.19 135.1045 C9H13N+ 1 135.1043 1.7 146.0964 C10H12N+ 1 146.0964 -0.25 147.0678 C9H9NO+ 1 147.0679 -0.58 147.1048 C10H13N+ 1 147.1043 3.8 148.0756 C9H10NO+ 1 148.0757 -0.61 148.112 C10H14N+ 1 148.1121 -0.58 158.0962 C11H12N+ 1 158.0964 -1.11 160.112 C11H14N+ 1 160.1121 -0.72 162.0911 C10H12NO+ 1 162.0913 -1.67 174.1273 C12H16N+ 1 174.1277 -2.33 175.1355 C12H17N+ 1 175.1356 -0.52 176.1067 C11H14NO+ 1 176.107 -1.48 176.1434 C12H18N+ 1 176.1434 0.08 188.1429 C13H18N+ 1 188.1434 -2.42 193.11 C11H15NO2+ 1 193.1097 1.19 205.1094 C12H15NO2+ 1 205.1097 -1.71 206.1174 C12H16NO2+ 1 206.1176 -0.66 216.1392 C14H18NO+ 1 216.1383 4.16 234.1488 C14H20NO2+ 1 234.1489 -0.24 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 70.0649 7438.6 1 99.0679 42360.6 10 105.0696 8464.1 2 118.0648 11778.3 2 119.0854 68663.8 16 120.0807 109249.6 26 134.0964 20356.2 4 135.1045 8747.2 2 146.0964 177225.3 43 147.0678 43078.9 10 147.1048 12424.8 3 148.0756 249753.7 61 148.112 193492.1 47 158.0962 24117.7 5 160.112 143153.6 35 162.0911 9220.4 2 174.1273 6246.5 1 175.1355 83183.7 20 176.1067 74160 18 176.1434 76830.7 18 188.1429 47439.4 11 193.11 12239.1 2 205.1094 11706.3 2 206.1174 276438.4 67 216.1392 11031.5 2 234.1488 4085696.8 999 //