ACCESSION: MSBNK-Eawag-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: 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 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
//
