ACCESSION: MSBNK-Athens_Univ-AU206006
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV
AC$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 7.596 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$FOCUSED_ION: BASE_PEAK 102.1288
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0390000000-6c02c96237754d3b42f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0635 C4H9O+ 1 73.0648 -18.15
  132.0795 C9H10N+ 3 132.0808 -9.4
  134.0956 C9H12N+ 3 134.0964 -6.21
  136.1128 C3H20O3S+ 3 136.1128 0.26
  143.0862 C11H11+ 2 143.0855 5.04
  146.0955 C10H12N+ 3 146.0964 -6.36
  149.0589 C9H9O2+ 1 149.0597 -5.4
  158.0962 C11H12N+ 4 158.0964 -1.6
  158.1084 C12H14+ 3 158.109 -3.55
  159.1044 C11H13N+ 4 159.1043 1.15
  160.1119 C11H14N+ 4 160.1121 -1.38
  161.1153 C10[13]CH14N+ 1 161.116 -4.52
  162.1273 C11H16N+ 4 162.1277 -2.63
  174.1271 C12H16N+ 4 174.1277 -3.4
  175.1342 C9H19O3+ 3 175.1329 7.65
  176.1431 C12H18N+ 4 176.1434 -1.55
  177.1459 C11[13]CH18N+ 1 177.1473 -7.67
  188.1049 C9H16O4+ 3 188.1043 3.02
  202.1223 C10H18O4+ 4 202.12 11.68
  203.125 C9[13]CH18O4+ 1 203.1239 5.46
  204.1282 C6H22NO4S+ 1 204.1264 8.83
  217.1452 C14H19NO+ 3 217.1461 -4.18
  234.1467 C11H22O5+ 4 234.1462 2.31
  258.0794 C11H16NO4S+ 2 258.0795 -0.11
  271.1308 C14H23O3S+ 1 271.1362 -19.9
  298.1105 C14H20NO4S+ 1 298.1108 -0.97
  299.1137 C13[13]CH20NO4S+ 1 299.1147 -3.17
  300.1099 C14H20NO4[34]S+ 1 300.1071 9.35
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  73.0635 368 12
  132.0795 308 10
  134.0956 408 14
  136.1128 484 17
  143.0862 324 11
  146.0955 664 23
  149.0589 640 22
  158.0962 496 17
  158.1084 408 14
  159.1044 484 17
  160.1119 4960 175
  161.1153 728 25
  162.1273 380 13
  174.1271 3020 106
  175.1342 1980 69
  176.1431 4124 145
  177.1459 492 17
  188.1049 524 18
  202.1223 10836 382
  203.125 1448 51
  204.1282 328 11
  217.1452 484 17
  234.1467 436 15
  258.0794 564 19
  271.1308 408 14
  298.1105 28304 999
  299.1137 5508 194
  300.1099 1676 59
//