ACCESSION: MSBNK-Eawag-EA026510
RECORD_TITLE: Metolachlor OXA; 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 265
CH$NAME: Metolachlor OXA
CH$NAME: 2-(2-ethyl-N-(2-methoxy-1-methyl-ethyl)-6-methyl-anilino)-2-keto-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS
152019-73-3
CH$LINK: PUBCHEM
CID:15842092
CH$LINK: INCHIKEY
LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21170688
CH$LINK: COMPTOX
DTXSID6037568
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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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: splash10-0002-0690000000-a3834ff5b6206e4d050f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.29
91.0541 C7H7+ 1 91.0542 -1.94
93.0699 C7H9+ 1 93.0699 0.25
117.0697 C9H9+ 1 117.0699 -1.08
118.0652 C8H8N+ 1 118.0651 0.29
119.0854 C9H11+ 1 119.0855 -0.64
120.0804 C8H10N+ 1 120.0808 -3.21
129.0701 C10H9+ 1 129.0699 1.73
131.0729 C9H9N+ 1 131.073 -0.01
132.0808 C9H10N+ 1 132.0808 -0.04
133.0885 C9H11N+ 1 133.0886 -0.38
134.06 C8H8NO+ 1 134.06 -0.15
134.0964 C9H12N+ 1 134.0964 -0.34
135.0806 C9H11O+ 1 135.0804 1.4
144.0808 C10H10N+ 1 144.0808 0.17
145.0886 C10H11N+ 1 145.0886 0.06
146.0964 C10H12N+ 1 146.0964 -0.11
147.1041 C10H13N+ 1 147.1043 -0.75
148.112 C10H14N+ 1 148.1121 -0.31
149.023 C8H5O3+ 1 149.0233 -2.15
150.0268 C3H6N2O5+ 1 150.0271 -2.02
158.0965 C11H12N+ 1 158.0964 0.47
159.1043 C11H13N+ 1 159.1043 0.25
160.0756 C10H10NO+ 1 160.0757 -0.25
160.1121 C11H14N+ 1 160.1121 0.21
162.0913 C10H12NO+ 1 162.0913 -0.31
163.0761 C10H11O2+ 1 163.0754 4.62
171.1045 C12H13N+ 1 171.1043 1.75
174.0911 C11H12NO+ 1 174.0913 -1.21
174.1276 C12H16N+ 1 174.1277 -0.55
175.135 C12H17N+ 1 175.1356 -2.92
176.1433 C12H18N+ 1 176.1434 -0.2
184.112 C13H14N+ 1 184.1121 -0.52
202.1226 C13H16NO+ 1 202.1226 -0.35
204.1382 C13H18NO+ 1 204.1383 -0.54
206.1543 C13H20NO+ 1 206.1539 1.84
208.0975 C11H14NO3+ 1 208.0968 3.03
220.1332 C13H18NO2+ 1 220.1332 -0.25
248.1279 C14H18NO3+ 1 248.1281 -0.77
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
73.0648 465693.2 64
91.0541 11721.8 1
93.0699 19081.1 2
117.0697 15064.1 2
118.0652 52240.4 7
119.0854 72631.8 10
120.0804 15381.4 2
129.0701 13077.1 1
131.0729 154125.8 21
132.0808 113217.5 15
133.0885 46941.9 6
134.06 52817.8 7
134.0964 258240.6 35
135.0806 10670.5 1
144.0808 284282.9 39
145.0886 68539 9
146.0964 1464070.7 202
147.1041 29447.8 4
148.112 917414.1 127
149.023 19629.9 2
150.0268 14205.5 1
158.0965 10466 1
159.1043 25808.2 3
160.0756 92165.2 12
160.1121 177357 24
162.0913 359530 49
163.0761 10842.3 1
171.1045 7736.8 1
174.0911 55629.2 7
174.1276 240474.4 33
175.135 11649.2 1
176.1433 816737.5 113
184.112 25479.7 3
202.1226 203895.3 28
204.1382 151260 20
206.1543 22416.7 3
208.0975 10076.5 1
220.1332 302713.8 41
248.1279 7205612.5 999
//
