ACCESSION: MSBNK-Athens_Univ-AU205804
RECORD_TITLE: Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2058
CH$NAME: Metolachlor-OXA
CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
CH$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: CHEBI
83652
CH$LINK: PUBCHEM
CID:15842092
CH$LINK: INCHIKEY
LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21170688
CH$LINK: COMPTOX
DTXSID6037568
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 280.1533
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001j-0900000000-84b9f706e245e7441564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.93
117.0569 C8H7N+ 2 117.0573 -3.21
117.069 C9H9+ 1 117.0699 -7.75
118.0639 C8H8N+ 2 118.0651 -10.63
119.0723 C8H9N+ 2 119.073 -5.27
119.0844 C9H11+ 1 119.0855 -9.84
120.0797 C8H10N+ 2 120.0808 -9.26
121.027 C7H5O2+ 1 121.0284 -11.34
129.0671 C5H9N2O2+ 1 129.0659 9.91
130.0639 C9H8N+ 2 130.0651 -9.55
131.0719 C9H9N+ 2 131.073 -8.02
132.0784 C6H12O3+ 2 132.0781 2.09
133.0879 C9H11N+ 2 133.0886 -5.56
134.0575 C5H10O4+ 2 134.0574 1.24
134.0959 C9H12N+ 2 134.0964 -4.12
144.0792 C7H12O3+ 2 144.0781 7.49
145.0864 C7H13O3+ 2 145.0859 3.65
146.0596 C9H8NO+ 2 146.06 -3.09
146.0949 C7H14O3+ 2 146.0937 7.88
147.0993 C7H15O3+ 1 147.1016 -15.49
148.1107 C7H16O3+ 2 148.1094 8.53
149.0221 C8H5O3+ 1 149.0233 -8.03
159.1025 C8H15O3+ 2 159.1016 5.78
160.0739 C7H12O4+ 2 160.073 5.38
160.1104 C8H16O3+ 2 160.1094 6.32
161.1155 C8H17O3+ 1 161.1172 -10.62
162.0893 C7H14O4+ 2 162.0887 3.86
174.1273 C12H16N+ 2 174.1277 -2.64
176.1424 C12H18N+ 2 176.1434 -5.37
202.1217 C13H16NO+ 2 202.1226 -4.46
219.0549 C11H9NO4+ 1 219.0526 10.31
248.127 C14H18NO3+ 1 248.1281 -4.7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
115.054 512 106
117.0569 568 117
117.069 708 146
118.0639 1264 262
119.0723 1064 220
119.0844 680 141
120.0797 408 84
121.027 544 112
129.0671 444 92
130.0639 2424 502
131.0719 4816 999
132.0784 3420 709
133.0879 1680 348
134.0575 452 93
134.0959 2672 554
144.0792 3988 827
145.0864 1044 216
146.0596 400 82
146.0949 4000 829
147.0993 608 126
148.1107 2816 584
149.0221 2484 515
159.1025 516 107
160.0739 320 66
160.1104 1540 319
161.1155 380 78
162.0893 724 150
174.1273 432 89
176.1424 1300 269
202.1217 368 76
219.0549 388 80
248.127 556 115
//