ACCESSION: MSBNK-Athens_Univ-AU254502
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2545
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=C(N(C(C)COC)C(=O)C(O)=O)C(C)=CC=C1
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 20 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$CHROMATOGRAPHY: RETENTION_TIME 7.751 min
AC$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 280.1536
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: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0002-0190000000-c873dacbfd951ed8d6aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0711 C6H11O3+ 2 131.0703 6.52
132.0803 C9H10N+ 2 132.0808 -3.37
134.0953 C9H12N+ 2 134.0964 -8.06
144.08 C10H10N+ 2 144.0808 -5.55
146.095 C10H12N+ 2 146.0964 -9.71
147.0982 C9[13]CH12N+ 1 147.1003 -14.42
148.1109 C10H14N+ 2 148.1121 -7.63
149.022 C8H5O3+ 1 149.0233 -8.85
160.0743 C7H12O4+ 2 160.073 7.97
160.1108 C11H14N+ 2 160.1121 -7.97
162.0893 C7H14O4+ 2 162.0887 4.05
174.1266 C12H16N+ 2 174.1277 -6.34
176.1425 C12H18N+ 2 176.1434 -4.92
177.147 C11[13]CH18N+ 1 177.1473 -1.52
202.1221 C13H16NO+ 2 202.1226 -2.85
204.1395 C13H18NO+ 2 204.1383 5.89
206.1558 C13H20NO+ 2 206.1539 9.22
208.0956 C11H14NO3+ 1 208.0968 -5.81
220.1329 C13H18NO2+ 1 220.1332 -1.52
248.1275 C14H18NO3+ 1 248.1281 -2.36
249.1307 C13[13]CH18NO3+ 1 249.132 -5.14
280.152 C15H22NO4+ 1 280.1543 -8.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
131.0711 340 5
132.0803 356 6
134.0953 1300 22
144.08 688 11
146.095 2692 46
147.0982 404 6
148.1109 1492 25
149.022 920 15
160.0743 512 8
160.1108 640 10
162.0893 1784 30
174.1266 996 17
176.1425 2220 38
177.147 368 6
202.1221 1528 26
204.1395 496 8
206.1558 436 7
208.0956 464 7
220.1329 852 14
248.1275 58188 999
249.1307 9264 159
280.152 320 5
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