MassBank Record: MSBNK-Athens_Univ-AU255305
ACCESSION: MSBNK-Athens_Univ-AU255305
RECORD_TITLE: Dimethachlor 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 2553
CH$NAME: Dimethachlor OA
CH$NAME: [(2,6-Dimethylphenyl)(2-methoxyethyl)amino](oxo)acetic acid
CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17NO4
CH$EXACT_MASS: 251.1157580
CH$SMILES: COCCN(C(=O)C(O)=O)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
CH$LINK: CHEBI
83485
CH$LINK: PUBCHEM
CID:86290105
CH$LINK: INCHIKEY
MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290253
CH$LINK: COMPTOX
DTXSID80891458
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.409 min
AC$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 222.042
MS$FOCUSED_ION: PRECURSOR_M/Z 252.123
MS$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$SPLASH: splash10-001i-0900000000-3a38ad8d73584c39f2f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0565 C8H7N+ 2 117.0573 -7.25
118.0649 C8H8N+ 2 118.0651 -1.82
130.0645 C9H8N+ 2 130.0651 -4.5
131.0721 C9H9N+ 2 131.073 -6.42
132.0799 C9H10N+ 2 132.0808 -6.56
133.0847 C6H13O3+ 1 133.0859 -9.33
148.1092 C7H16O3+ 2 148.1094 -1.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
117.0565 1328 611
118.0649 896 412
130.0645 2168 999
131.0721 1460 672
132.0799 1408 648
133.0847 460 211
148.1092 344 158
//