ACCESSION: MSBNK-Athens_Univ-AU206004
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2060
CH$NAME: Metolachlor-ESA
CH$NAME: Metolachlor esa
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO5S
CH$EXACT_MASS: 329.1296938
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS
171118-09-5
CH$LINK: CHEBI
83679
CH$LINK: PUBCHEM
CID:6426849
CH$LINK: INCHIKEY
CIGKZVUEZXGYSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4932269
CH$LINK: COMPTOX
DTXSID1037567
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.1 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$FOCUSED_ION: BASE_PEAK 330.1361
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0w29-0950000000-21d6b5841604a860849f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.08 C8H10N+ 3 120.0808 -6.23
130.0639 C9H8N+ 3 130.0651 -9.43
131.0724 C9H9N+ 3 131.073 -4.31
132.08 C9H10N+ 3 132.0808 -5.83
133.0875 C9H11N+ 3 133.0886 -8.42
134.0949 C6H14O3+ 3 134.0937 8.59
135.1006 C6H15O3+ 1 135.1016 -7.01
136.1104 C6H16O3+ 3 136.1094 7.53
143.0853 C11H11+ 1 143.0855 -1.87
144.0798 C10H10N+ 3 144.0808 -7.02
145.0871 C7H13O3+ 3 145.0859 8.28
146.095 C7H14O3+ 3 146.0937 8.51
148.0749 C9H10NO+ 3 148.0757 -5.39
148.1106 C7H16O3+ 3 148.1094 8.38
158.0946 C8H14O3+ 3 158.0937 5.27
158.1078 C12H14+ 2 158.109 -7.51
159.1032 C11H13N+ 3 159.1043 -6.6
160.111 C11H14N+ 3 160.1121 -6.76
161.1139 C6H15N3O2+ 1 161.1159 -11.98
175.1307 C9H19O3+ 1 175.1329 -12.49
176.106 C11H14NO+ 3 176.107 -5.51
176.1421 C12H18N+ 3 176.1434 -7.49
177.1473 C9H21O3+ 1 177.1485 -6.97
188.1055 C9H16O4+ 3 188.1043 6.1
202.1215 C13H16NO+ 3 202.1226 -5.64
203.1249 C12[13]CH16NO+ 1 203.1265 -8.15
216.1397 C8H24O4S+ 4 216.139 3.25
234.149 C14H20NO2+ 3 234.1489 0.49
298.1096 C14H20NO4S+ 1 298.1108 -4
299.1151 C14H21NO4S+ 1 299.1186 -11.57
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
120.08 552 28
130.0639 404 20
131.0724 460 23
132.08 2088 108
133.0875 1020 52
134.0949 1808 93
135.1006 316 16
136.1104 832 43
143.0853 1104 57
144.0798 1808 93
145.0871 2244 116
146.095 2864 148
148.0749 372 19
148.1106 900 46
158.0946 1080 56
158.1078 416 21
159.1032 1464 76
160.111 14184 736
161.1139 2212 114
175.1307 2072 107
176.106 332 17
176.1421 3836 199
177.1473 524 27
188.1055 1232 63
202.1215 19232 999
203.1249 3412 177
216.1397 512 26
234.149 580 30
298.1096 1844 95
299.1151 376 19
//
