ACCESSION: MSBNK-Athens_Univ-AU206003
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 330.1366
MS$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$SPLASH: splash10-0f6t-0590000000-094c5728a873144793f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0789 C6H12O3+ 3 132.0781 6.07
134.0954 C9H12N+ 3 134.0964 -7.73
136.1107 C6H16O3+ 3 136.1094 9.81
143.0847 C11H11+ 2 143.0855 -5.63
144.08 C10H10N+ 3 144.0808 -5.07
145.0857 C7H13O3+ 2 145.0859 -1.51
146.0954 C10H12N+ 3 146.0964 -7.06
158.0955 C11H12N+ 3 158.0964 -5.81
158.1077 C12H14+ 2 158.109 -8.27
159.1035 C11H13N+ 3 159.1043 -4.98
160.111 C11H14N+ 3 160.1121 -6.92
161.1139 C6H15N3O2+ 2 161.1159 -12.23
174.1262 C9H18O3+ 3 174.125 6.4
175.1333 C9H19O3+ 3 175.1329 2.64
176.1038 C8H16O4+ 2 176.1043 -2.67
176.1418 C9H20O3+ 3 176.1407 6.3
177.1445 C8H21N2S+ 2 177.142 14.11
188.1062 C12H14NO+ 3 188.107 -4
188.1465 C10H22NS+ 4 188.1467 -1.44
202.1213 C13H16NO+ 3 202.1226 -6.56
203.1254 C12[13]CH16NO+ 1 203.1265 -5.59
204.1286 C6H22NO4S+ 1 204.1264 10.76
216.1364 C11H20O4+ 3 216.1356 3.69
217.1464 C14H19NO+ 3 217.1461 1.14
234.1485 C14H20NO2+ 3 234.1489 -1.64
258.0797 C11H16NO4S+ 2 258.0795 0.91
298.1102 C14H20NO4S+ 1 298.1108 -1.77
299.1135 C13[13]CH20NO4S+ 1 299.1147 -4.02
300.1063 C14H20NO4[34]S+ 1 300.1071 -2.6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
132.0789 444 17
134.0954 524 20
136.1107 1020 40
143.0847 344 13
144.08 504 20
145.0857 308 12
146.0954 1424 56
158.0955 736 29
158.1077 672 26
159.1035 456 18
160.111 8936 355
161.1139 1212 48
174.1262 5392 214
175.1333 3408 135
176.1038 348 13
176.1418 6068 241
177.1445 716 28
188.1062 640 25
188.1465 312 12
202.1213 18140 721
203.1254 2808 111
204.1286 332 13
216.1364 352 13
217.1464 1044 41
234.1485 708 28
258.0797 320 12
298.1102 25128 999
299.1135 3836 152
300.1063 1500 59
//
