ACCESSION: MSBNK-Athens_Univ-AU206005
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.0 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$FOCUSED_ION: BASE_PEAK 330.1363
MS$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$SPLASH: splash10-0nta-0910000000-5835d8aab986f9a21dd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0519 CH11N2O2S+ 2 115.0536 -14.43
117.0567 C8H7N+ 3 117.0573 -5.18
117.0686 C9H9+ 1 117.0699 -11.13
118.0641 C8H8N+ 3 118.0651 -8.57
119.0721 C8H9N+ 3 119.073 -7.51
119.0856 C9H11+ 1 119.0855 0.27
120.0785 C5H12O3+ 2 120.0781 3.71
128.06 C10H8+ 1 128.0621 -16.35
129.0681 C10H9+ 1 129.0699 -13.39
130.0637 C6H10O3+ 3 130.0624 9.69
131.0726 C9H9N+ 3 131.073 -2.88
132.0796 C9H10N+ 3 132.0808 -8.57
133.0873 C9H11N+ 3 133.0886 -9.81
134.0952 C9H12N+ 3 134.0964 -8.93
135.1015 C6H15O3+ 1 135.1016 -0.39
136.1119 C9H14N+ 3 136.1121 -1.49
143.0746 C4H15O3S+ 3 143.0736 6.89
143.0827 H17NO5S+ 2 143.0822 3.66
144.0795 C10H10N+ 3 144.0808 -9.12
145.0874 C10H11N+ 3 145.0886 -8.23
146.0949 C7H14O3+ 3 146.0937 8
147.0994 C7H15O3+ 1 147.1016 -14.6
148.1116 C10H14N+ 3 148.1121 -3
158.0951 C8H14O3+ 3 158.0937 8.32
159.1028 C8H15O3+ 3 159.1016 7.5
160.075 C10H10NO+ 3 160.0757 -4.27
160.1106 C8H16O3+ 3 160.1094 7.47
161.0797 C7H13O4+ 1 161.0808 -7.3
162.0899 C7H14O4+ 3 162.0887 7.68
174.1267 C12H16N+ 3 174.1277 -5.64
175.1298 C11[13]CH16N+ 1 175.1316 -10.38
176.1417 C9H20O3+ 3 176.1407 5.45
188.105 C9H16O4+ 3 188.1043 3.9
202.1217 C13H16NO+ 3 202.1226 -4.7
203.1243 C12[13]CH16NO+ 1 203.1265 -11.01
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0519 336 30
117.0567 488 44
117.0686 440 39
118.0641 468 42
119.0721 412 37
119.0856 420 37
120.0785 792 71
128.06 492 44
129.0681 372 33
130.0637 1292 116
131.0726 1288 116
132.0796 3400 307
133.0873 1236 111
134.0952 2044 184
135.1015 580 52
136.1119 404 36
143.0746 552 49
143.0827 732 66
144.0795 3952 356
145.0874 6060 547
146.0949 4888 441
147.0994 620 56
148.1116 432 39
158.0951 2200 198
159.1028 3420 308
160.075 908 82
160.1106 11060 999
161.0797 308 27
162.0899 476 42
174.1267 9628 869
175.1298 1372 123
176.1417 1316 118
188.105 620 56
202.1217 8368 755
203.1243 1212 109
//
