ACCESSION: MSBNK-Athens_Univ-AU254505
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.768 min
AC$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 280.1542
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$SPLASH: splash10-001i-0900000000-883d1b7b41545dde7e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -8.48
117.056 C8H7N+ 2 117.0573 -10.97
117.0686 C9H9+ 1 117.0699 -11.32
118.0649 C8H8N+ 2 118.0651 -2.31
119.072 C8H9N+ 2 119.073 -7.89
119.0852 C9H11+ 1 119.0855 -2.83
120.0803 C8H10N+ 2 120.0808 -4.32
128.0615 C10H8+ 1 128.0621 -4.26
130.064 C9H8N+ 2 130.0651 -8.83
131.0713 C6H11O3+ 2 131.0703 7.63
132.0797 C9H10N+ 2 132.0808 -7.82
133.0861 C6H13O3+ 2 133.0859 1.53
134.0952 C9H12N+ 2 134.0964 -9.01
135.1 C6H15O3+ 1 135.1016 -11.94
142.064 C10H8N+ 2 142.0651 -7.98
143.0708 C7H11O3+ 2 143.0703 3.6
144.0788 C7H12O3+ 2 144.0781 4.64
145.0848 C7H13O3+ 1 145.0859 -7.59
146.0946 C7H14O3+ 2 146.0937 5.96
147.0986 C7H15O3+ 1 147.1016 -20.26
148.1118 C10H14N+ 2 148.1121 -1.93
158.0925 C8H14O3+ 2 158.0937 -7.97
160.1125 C11H14N+ 2 160.1121 2.42
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
115.0533 784 161
117.056 576 118
117.0686 500 102
118.0649 1224 251
119.072 940 193
119.0852 328 67
120.0803 480 98
128.0615 456 93
130.064 4860 999
131.0713 4408 906
132.0797 2500 513
133.0861 1152 236
134.0952 1356 278
135.1 308 63
142.064 428 87
143.0708 436 89
144.0788 3420 703
145.0848 896 184
146.0946 1944 399
147.0986 388 79
148.1118 748 153
158.0925 444 91
160.1125 812 166
//
