ACCESSION: MSBNK-Eawag-EA006711
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-000t-0930000000-69a3599f754332e7069b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -1.38
70.0651 C4H8N+ 1 70.0651 -0.08
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.57
99.0679 C5H9NO+ 1 99.0679 -0.15
103.0542 C8H7+ 1 103.0542 0.03
105.0698 C8H9+ 1 105.0699 -0.35
109.0648 C7H9O+ 1 109.0648 0.08
117.07 C9H9+ 1 117.0699 1.05
118.0652 C8H8N+ 1 118.0651 0.21
119.0729 C8H9N+ 1 119.073 -0.59
119.0855 C9H11+ 1 119.0855 -0.06
120.0808 C8H10N+ 1 120.0808 0.37
129.07 C10H9+ 1 129.0699 1.03
130.0647 C9H8N+ 1 130.0651 -2.97
131.073 C9H9N+ 1 131.073 0.76
131.0856 C10H11+ 1 131.0855 0.79
132.0808 C9H10N+ 1 132.0808 0.26
133.0523 C8H7NO+ 1 133.0522 0.86
133.0887 C9H11N+ 1 133.0886 0.37
133.1012 C10H13+ 1 133.1012 0.17
134.0964 C9H12N+ 1 134.0964 -0.12
135.1042 C9H13N+ 1 135.1043 -0.45
136.1121 C9H14N+ 1 136.1121 0.1
143.0728 C10H9N+ 1 143.073 -1.05
144.0811 C10H10N+ 1 144.0808 2.25
145.0884 C10H11N+ 1 145.0886 -1.66
146.0965 C10H12N+ 1 146.0964 0.37
147.0679 C9H9NO+ 1 147.0679 0.37
147.1043 C10H13N+ 1 147.1043 0.4
148.0757 C9H10NO+ 1 148.0757 0.2
148.1121 C10H14N+ 1 148.1121 0.3
149.096 C10H13O+ 1 149.0961 -0.48
158.0964 C11H12N+ 1 158.0964 -0.04
159.1041 C11H13N+ 1 159.1043 -1.07
160.1121 C11H14N+ 1 160.1121 0.28
161.0836 C10H11NO+ 1 161.0835 0.53
162.0914 C10H12NO+ 1 162.0913 0.49
162.1281 C11H16N+ 1 162.1277 2.25
174.1277 C12H16N+ 1 174.1277 0.08
175.0991 C11H13NO+ 1 175.0992 -0.37
175.1356 C12H17N+ 1 175.1356 0.17
176.107 C11H14NO+ 1 176.107 -0.17
176.1434 C12H18N+ 1 176.1434 -0.09
177.115 C11H15NO+ 1 177.1148 0.87
186.1274 C13H16N+ 1 186.1277 -1.59
187.0994 C12H13NO+ 1 187.0992 1.47
188.1434 C13H18N+ 1 188.1434 -0.03
193.1095 C11H15NO2+ 1 193.1097 -1.19
204.1381 C13H18NO+ 1 204.1383 -0.79
205.1102 C12H15NO2+ 1 205.1097 2.05
206.1175 C12H16NO2+ 1 206.1176 -0.36
234.1489 C14H20NO2+ 1 234.1489 0.11
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
59.0491 3339.8 5
70.0651 9391.8 14
91.0542 30923 46
93.0699 22795.3 34
99.0679 44382.9 66
103.0542 8941.2 13
105.0698 27581.3 41
109.0648 8737.7 13
117.07 13007.7 19
118.0652 40275.4 60
119.0729 10799.2 16
119.0855 88711.3 133
120.0808 305031.4 458
129.07 2771.9 4
130.0647 7585.9 11
131.073 10243.8 15
131.0856 11395 17
132.0808 28770.3 43
133.0523 18740.9 28
133.0887 23575.1 35
133.1012 7853.1 11
134.0964 44718.3 67
135.1042 27689.7 41
136.1121 3411.5 5
143.0728 5969.9 8
144.0811 5258.2 7
145.0884 7207.6 10
146.0965 228722.2 343
147.0679 109473.7 164
147.1043 21707.8 32
148.0757 280090.9 421
148.1121 258369.7 388
149.096 5358.8 8
158.0964 41613.3 62
159.1041 4374.6 6
160.1121 228427.6 343
161.0836 15141.7 22
162.0914 26558.2 39
162.1281 3460.7 5
174.1277 14618.3 21
175.0991 5480 8
175.1356 53222.6 80
176.107 39333.2 59
176.1434 60572.8 91
177.115 3817.7 5
186.1274 9034.7 13
187.0994 3856.4 5
188.1434 26738.2 40
193.1095 6064.8 9
204.1381 3500.6 5
205.1102 3686.2 5
206.1175 170989.8 257
234.1489 664563.9 999
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