ACCESSION: MSBNK-Athens_Univ-AU234002
RECORD_TITLE: Metolachlor CGA 368208; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.191 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$FOCUSED_ION: BASE_PEAK 258.0787
MS$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-0910000000-ade2e29114387e5e48b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0841 C9H11+ 1 119.0855 -11.92
120.0807 C8H10N+ 3 120.0808 -0.36
134.0947 C6H14O3+ 2 134.0937 7.28
135.1035 C9H13N+ 2 135.1043 -5.66
136.1112 C9H14N+ 2 136.1121 -6.73
137.1133 C8[13]CH14N+ 1 137.116 -19.45
144.0793 C7H12O3+ 3 144.0781 8.58
147.0663 C6H11O4+ 3 147.0652 7.87
148.0743 C6H12O4+ 3 148.073 8.43
148.1105 C7H16O3+ 2 148.1094 7.41
158.0941 C8H14O3+ 2 158.0937 2.11
159.1009 C8H15O3+ 2 159.1016 -4.03
162.0906 C10H12NO+ 2 162.0913 -4.57
176.1062 C11H14NO+ 2 176.107 -4.49
177.1131 C11H15NO+ 1 177.1148 -9.55
178.1227 C11H16NO+ 1 178.1226 0.1
240.0694 C11H14NO3S+ 1 240.0689 2.17
258.0779 C11H16NO4S+ 1 258.0795 -6.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
119.0841 376 48
120.0807 440 56
134.0947 472 60
135.1035 1132 144
136.1112 7812 999
137.1133 1128 144
144.0793 596 76
147.0663 336 42
148.0743 1636 209
148.1105 872 111
158.0941 1220 156
159.1009 632 80
162.0906 836 106
176.1062 496 63
177.1131 584 74
178.1227 652 83
240.0694 524 67
258.0779 1888 241
//
