ACCESSION: MSBNK-Eawag-EA006712
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-006t-0900000000-dca9c1f2cdc9133246c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.53
70.0652 C4H8N+ 1 70.0651 1.35
77.0388 C6H5+ 1 77.0386 2.38
79.0542 C6H7+ 1 79.0542 0.3
91.0542 C7H7+ 1 91.0542 0.04
92.0621 C7H8+ 1 92.0621 0.09
93.0699 C7H9+ 1 93.0699 0.14
98.0597 C5H8NO+ 1 98.06 -3.16
99.0679 C5H9NO+ 1 99.0679 0.15
103.0542 C8H7+ 1 103.0542 -0.45
104.0619 C8H8+ 1 104.0621 -1.94
105.0575 C7H7N+ 1 105.0573 1.8
105.0699 C8H9+ 1 105.0699 0.13
106.0653 C7H8N+ 1 106.0651 1.36
107.0732 C7H9N+ 1 107.073 1.95
108.0808 C7H10N+ 1 108.0808 0.13
109.0648 C7H9O+ 1 109.0648 -0.29
115.0542 C9H7+ 1 115.0542 -0.49
117.0573 C8H7N+ 1 117.0573 -0.26
117.0699 C9H9+ 1 117.0699 0.2
118.0652 C8H8N+ 1 118.0651 0.29
119.0489 C8H7O+ 1 119.0491 -1.69
119.073 C8H9N+ 1 119.073 0.41
119.0855 C9H11+ 1 119.0855 0.03
120.0808 C8H10N+ 1 120.0808 0.29
121.0648 C8H9O+ 1 121.0648 0.32
129.0699 C10H9+ 1 129.0699 0.34
130.0652 C9H8N+ 1 130.0651 0.42
131.073 C9H9N+ 1 131.073 0.3
131.0855 C10H11+ 1 131.0855 0.1
132.0808 C9H10N+ 1 132.0808 -0.04
133.0522 C8H7NO+ 1 133.0522 -0.04
133.0886 C9H11N+ 1 133.0886 0.22
133.1011 C10H13+ 1 133.1012 -0.58
134.0964 C9H12N+ 1 134.0964 0.03
135.1042 C9H13N+ 1 135.1043 -0.23
136.1125 C9H14N+ 1 136.1121 2.9
143.0729 C10H9N+ 1 143.073 -0.07
144.0807 C10H10N+ 1 144.0808 -0.53
145.0886 C10H11N+ 1 145.0886 -0.14
146.06 C9H8NO+ 1 146.06 -0.28
146.0964 C10H12N+ 1 146.0964 -0.04
147.0679 C9H9NO+ 1 147.0679 0.03
147.1043 C10H13N+ 1 147.1043 0.13
148.0757 C9H10NO+ 1 148.0757 0
148.1121 C10H14N+ 1 148.1121 0.23
149.0954 C10H13O+ 1 149.0961 -4.3
158.0963 C11H12N+ 1 158.0964 -0.54
159.1045 C11H13N+ 1 159.1043 1.25
160.0755 C10H10NO+ 1 160.0757 -1.44
160.1121 C11H14N+ 1 160.1121 0.21
161.0833 C10H11NO+ 1 161.0835 -1.52
161.12 C11H15N+ 1 161.1199 0.74
162.0913 C10H12NO+ 1 162.0913 -0.37
172.1126 C12H14N+ 1 172.1121 3.05
174.1276 C12H16N+ 1 174.1277 -0.72
175.1355 C12H17N+ 1 175.1356 -0.23
176.107 C11H14NO+ 1 176.107 -0.06
176.1434 C12H18N+ 1 176.1434 0.19
188.1433 C13H18N+ 1 188.1434 -0.14
193.1094 C11H15NO2+ 1 193.1097 -1.92
206.1175 C12H16NO2+ 1 206.1176 -0.17
234.1489 C14H20NO2+ 1 234.1489 0.36
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
59.0491 3314.2 7
70.0652 6851.4 14
77.0388 3613.9 7
79.0542 5207.1 11
91.0542 71456.1 155
92.0621 2327.3 5
93.0699 72421.8 157
98.0597 2267.7 4
99.0679 21721.3 47
103.0542 21165.1 45
104.0619 4514.7 9
105.0575 2879.8 6
105.0699 46705.3 101
106.0653 7158.6 15
107.0732 5217.6 11
108.0808 5830.6 12
109.0648 8999.5 19
115.0542 6025.6 13
117.0573 8677.4 18
117.0699 26369.3 57
118.0652 86869.3 188
119.0489 5698.4 12
119.073 59284.4 128
119.0855 68510.2 148
120.0808 460448.4 999
121.0648 6610.2 14
129.0699 7587.4 16
130.0652 14675.3 31
131.073 27952 60
131.0855 12120.3 26
132.0808 61406.7 133
133.0522 57701.9 125
133.0886 54905 119
133.1011 9578.9 20
134.0964 52121.4 113
135.1042 20754 45
136.1125 2169.2 4
143.0729 7888.3 17
144.0807 11349.9 24
145.0886 17028.3 36
146.06 26890.3 58
146.0964 184551 400
147.0679 130138.9 282
147.1043 19189.2 41
148.0757 151775.8 329
148.1121 177942.1 386
149.0954 2229.2 4
158.0963 27741.5 60
159.1045 5292.5 11
160.0755 8329.3 18
160.1121 156863.1 340
161.0833 9019.6 19
161.12 4277.9 9
162.0913 29902.9 64
172.1126 2812.2 6
174.1276 11230.3 24
175.1355 9790.7 21
176.107 13272.1 28
176.1434 24722.1 53
188.1433 8132.3 17
193.1094 2260.1 4
206.1175 47724.7 103
234.1489 68022.6 147
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