ACCESSION: MSBNK-Eawag-EA006713
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-00xv-1900000000-431f186078d85a0f41e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.87
70.0652 C4H8N+ 1 70.0651 0.63
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 0.17
91.0542 C7H7+ 1 91.0542 0.26
92.0621 C7H8+ 1 92.0621 0.2
93.0699 C7H9+ 1 93.0699 0.14
99.0678 C5H9NO+ 1 99.0679 -0.26
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 -0.05
104.0621 C8H8+ 1 104.0621 0.75
105.0448 C6H5N2+ 1 105.0447 0.62
105.0573 C7H7N+ 1 105.0573 -0.1
105.0699 C8H9+ 1 105.0699 0.03
106.0652 C7H8N+ 1 106.0651 0.23
107.0729 C7H9N+ 1 107.073 -0.66
107.0854 C8H11+ 1 107.0855 -0.81
108.0808 C7H10N+ 1 108.0808 -0.05
109.0648 C7H9O+ 1 109.0648 0.35
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.16
117.0573 C8H7N+ 1 117.0573 -0.09
117.0699 C9H9+ 1 117.0699 -0.14
118.0652 C8H8N+ 1 118.0651 0.29
119.0492 C8H7O+ 1 119.0491 0.16
119.073 C8H9N+ 1 119.073 0.08
119.0855 C9H11+ 1 119.0855 -0.06
120.0808 C8H10N+ 1 120.0808 0.2
121.0648 C8H9O+ 1 121.0648 -0.34
129.0698 C10H9+ 1 129.0699 -0.75
130.0651 C9H8N+ 1 130.0651 -0.12
131.0729 C9H9N+ 1 131.073 -0.16
131.0854 C10H11+ 1 131.0855 -0.74
132.0443 C8H6NO+ 1 132.0444 -0.46
132.0808 C9H10N+ 1 132.0808 0.03
133.0522 C8H7NO+ 1 133.0522 -0.04
133.0886 C9H11N+ 1 133.0886 -0.31
134.0964 C9H12N+ 1 134.0964 -0.19
135.1042 C9H13N+ 1 135.1043 -0.15
143.0729 C10H9N+ 1 143.073 -0.14
144.0808 C10H10N+ 1 144.0808 0.03
145.0886 C10H11N+ 1 145.0886 0.13
146.06 C9H8NO+ 1 146.06 -0.07
146.0964 C10H12N+ 1 146.0964 0.03
147.0679 C9H9NO+ 1 147.0679 0.03
147.0916 C9H11N2+ 1 147.0917 -0.58
147.1043 C10H13N+ 1 147.1043 0.13
148.0756 C9H10NO+ 1 148.0757 -0.27
148.1121 C10H14N+ 1 148.1121 -0.11
158.0965 C11H12N+ 1 158.0964 0.22
159.1045 C11H13N+ 1 159.1043 1.75
160.0757 C10H10NO+ 1 160.0757 -0.19
160.112 C11H14N+ 1 160.1121 -0.22
161.0834 C10H11NO+ 1 161.0835 -0.47
161.1202 C11H15N+ 1 161.1199 2.04
162.0913 C10H12NO+ 1 162.0913 0
162.1279 C11H16N+ 1 162.1277 1.2
172.1119 C12H14N+ 1 172.1121 -1.02
174.1278 C12H16N+ 1 174.1277 0.25
176.1068 C11H14NO+ 1 176.107 -1.14
176.1433 C12H18N+ 1 176.1434 -0.15
206.1174 C12H16NO2+ 1 206.1176 -0.66
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
65.0385 2592.7 7
70.0652 4841.4 13
77.0386 12903 35
79.0542 13571.5 37
91.0542 133348.1 370
92.0621 7445.9 20
93.0699 106630.1 296
99.0678 6027.9 16
103.0542 30357.2 84
104.0495 5832.3 16
104.0621 8968.9 24
105.0448 2775.4 7
105.0573 11615.6 32
105.0699 45142.8 125
106.0652 12502.1 34
107.0729 4091.9 11
107.0854 2904.4 8
108.0808 5672.2 15
109.0648 6868.4 19
115.0542 10446.9 29
116.0621 4094.8 11
117.0573 15310.1 42
117.0699 29390.6 81
118.0652 137069.9 380
119.0492 8256.7 22
119.073 97905.1 272
119.0855 45253.8 125
120.0808 359415.8 999
121.0648 3572.2 9
129.0698 5115.5 14
130.0651 18720.1 52
131.0729 44119.1 122
131.0854 5581.6 15
132.0443 4647.3 12
132.0808 66339.2 184
133.0522 70736.5 196
133.0886 59517.5 165
134.0964 41139.8 114
135.1042 12458.9 34
143.0729 6617.2 18
144.0808 16322.6 45
145.0886 24564.1 68
146.06 41531.3 115
146.0964 80395.5 223
147.0679 71775.5 199
147.0916 5259 14
147.1043 7385.4 20
148.0756 39583.3 110
148.1121 66488.6 184
158.0965 17239 47
159.1045 2554.7 7
160.0757 4567.3 12
160.112 70439 195
161.0834 2443.4 6
161.1202 1621.5 4
162.0913 13173.4 36
162.1279 2071.7 5
172.1119 2132.8 5
174.1278 4638.7 12
176.1068 3479.1 9
176.1433 5542.1 15
206.1174 4907.9 13
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