ACCESSION: MSBNK-Athens_Univ-AU234006
RECORD_TITLE: Metolachlor CGA 368208; LC-ESI-QTOF; MS2; CE: Ramp 20.1-30.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2340
CH$NAME: Metolachlor CGA 368208
CH$NAME: 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO4S
CH$EXACT_MASS: 257.0721790
CH$SMILES: CCC1=CC=CC(C)=C1NC(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)
CH$LINK: PUBCHEM
CID:71312480
CH$LINK: INCHIKEY
QPVPJECIHVSBLZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28274751
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.1-30.1 eV
AC$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 5.239 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$FOCUSED_ION: BASE_PEAK 61.0392
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795
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: splash10-000i-0900000000-aab19a24385794f25f7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0852 C9H11+ 1 119.0855 -2.88
120.0811 C8H10N+ 3 120.0808 2.36
134.0951 C9H12N+ 2 134.0964 -9.74
135.1021 C6H15O3+ 2 135.1016 3.89
136.1109 C9H14N+ 2 136.1121 -8.56
137.1148 C8[13]CH14N+ 1 137.116 -8.38
144.0785 C7H12O3+ 3 144.0781 2.96
147.0653 C6H11O4+ 3 147.0652 0.56
148.0746 C9H10NO+ 3 148.0757 -7.05
148.1118 C10H14N+ 2 148.1121 -1.86
158.0949 C8H14O3+ 2 158.0937 7.45
162.0907 C10H12NO+ 3 162.0913 -4.1
176.1064 C11H14NO+ 2 176.107 -3.52
177.1117 C11H15NO+ 1 177.1148 -17.79
178.1194 C11H16NO+ 1 178.1226 -18.29
230.0471 C9H12NO4S+ 1 230.0482 -4.71
240.0707 C11H14NO3S+ 1 240.0689 7.71
258.0783 C11H16NO4S+ 1 258.0795 -4.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
119.0852 372 41
120.0811 696 78
134.0951 960 107
135.1021 1280 143
136.1109 8900 999
137.1148 788 88
144.0785 496 55
147.0653 464 52
148.0746 1592 178
148.1118 768 86
158.0949 972 109
162.0907 496 55
176.1064 396 44
177.1117 420 47
178.1194 440 49
230.0471 312 35
240.0707 484 54
258.0783 1016 114
//
