ACCESSION: MSBNK-Eawag-EA006710
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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-ad45e378e6bea802c776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.78
91.0542 C7H7+ 1 91.0542 -0.62
99.0679 C5H9NO+ 1 99.0679 -0.15
105.07 C8H9+ 1 105.0699 0.7
117.0699 C9H9+ 1 117.0699 0.11
118.0651 C8H8N+ 1 118.0651 -0.56
119.0855 C9H11+ 1 119.0855 0.2
120.0808 C8H10N+ 1 120.0808 0.29
132.081 C9H10N+ 1 132.0808 1.32
133.0885 C9H11N+ 1 133.0886 -0.76
133.1005 C10H13+ 1 133.1012 -4.78
134.0963 C9H12N+ 1 134.0964 -0.64
135.1043 C9H13N+ 1 135.1043 0.29
145.0883 C10H11N+ 1 145.0886 -2
146.0964 C10H12N+ 1 146.0964 0.1
147.0678 C9H9NO+ 1 147.0679 -0.17
147.1043 C10H13N+ 1 147.1043 0.54
148.0757 C9H10NO+ 1 148.0757 0.27
148.1121 C10H14N+ 1 148.1121 0.3
158.0965 C11H12N+ 1 158.0964 0.22
159.104 C11H13N+ 1 159.1043 -1.39
160.1121 C11H14N+ 1 160.1121 0.21
162.0918 C10H12NO+ 1 162.0913 2.77
174.1277 C12H16N+ 1 174.1277 0.14
175.0993 C11H13NO+ 1 175.0992 1
175.1356 C12H17N+ 1 175.1356 0.17
176.107 C11H14NO+ 1 176.107 0.05
176.1434 C12H18N+ 1 176.1434 0.25
177.115 C11H15NO+ 1 177.1148 1.32
186.1276 C13H16N+ 1 186.1277 -0.78
188.1435 C13H18N+ 1 188.1434 0.39
193.1098 C11H15NO2+ 1 193.1097 0.47
204.1379 C13H18NO+ 1 204.1383 -2.06
206.1176 C12H16NO2+ 1 206.1176 0.02
206.153 C13H20NO+ 1 206.1539 -4.71
216.1384 C14H18NO+ 1 216.1383 0.37
234.149 C14H20NO2+ 1 234.1489 0.66
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
70.0652 6136.4 2
91.0542 5716.7 2
99.0679 22705.3 8
105.07 3950.4 1
117.0699 3424.9 1
118.0651 10628.7 4
119.0855 51200.3 20
120.0808 61592.1 24
132.081 3927.6 1
133.0885 3205.3 1
133.1005 3314.9 1
134.0963 7352.2 2
135.1043 7544.5 2
145.0883 3210.6 1
146.0964 110152.4 43
147.0678 24717.5 9
147.1043 5741.8 2
148.0757 159470.5 62
148.1121 122337 48
158.0965 13592.6 5
159.104 3647.5 1
160.1121 87606.1 34
162.0918 6516 2
174.1277 6149.4 2
175.0993 3379.3 1
175.1356 50073.5 19
176.107 46041.4 18
176.1434 48036.2 18
177.115 5164.8 2
186.1276 3549 1
188.1435 30024.6 11
193.1098 7349.1 2
204.1379 3506.3 1
206.1176 168677.5 66
206.153 9224.6 3
216.1384 8521.5 3
234.149 2534179.8 999
//
