ACCESSION: MSBNK-CASMI_2016-SM868601
RECORD_TITLE: Metolachlor ESA; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8686

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$EXACT_MASS: 329.12969
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.107 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.137
MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0391000000-88cc57093d0792287159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 1.13
  82.0652 C5H8N+ 1 82.0651 0.33
  108.0809 C7H10N+ 1 108.0808 1.29
  117.0701 C9H9+ 1 117.0699 1.65
  120.0808 C8H10N+ 1 120.0808 0.06
  131.0732 C9H9N+ 2 131.073 1.55
  132.0808 C9H10N+ 1 132.0808 0.14
  133.0888 C9H11N+ 2 133.0886 1.27
  133.1012 C10H13+ 1 133.1012 -0.01
  134.0965 C9H12N+ 2 134.0964 0.23
  135.1043 C9H13N+ 1 135.1043 0.1
  136.1121 C9H14N+ 2 136.1121 0.4
  143.0856 C11H11+ 1 143.0855 0.27
  144.0808 C10H10N+ 2 144.0808 0.23
  145.0887 C10H11N+ 2 145.0886 0.81
  145.1012 C11H13+ 1 145.1012 0.16
  146.0965 C10H12N+ 2 146.0964 0.24
  148.0757 C9H10NO+ 2 148.0757 0.38
  148.1121 C10H14N+ 2 148.1121 0.11
  158.0965 C11H12N+ 2 158.0964 0.64
  158.1091 C12H14+ 1 158.109 0.34
  159.1044 C11H13N+ 2 159.1043 1.14
  160.1121 C11H14N+ 2 160.1121 0.39
  162.0914 C10H12NO+ 2 162.0913 0.3
  174.1279 C12H16N+ 2 174.1277 0.83
  175.1357 C12H17N+ 2 175.1356 0.67
  176.1435 C12H18N+ 2 176.1434 0.51
  188.1071 C12H14NO+ 2 188.107 0.82
  188.1434 C13H18N+ 2 188.1434 0.21
  202.1227 C13H16NO+ 2 202.1226 0.36
  216.1389 C8H24O4S+ 2 216.139 -0.36
  217.1462 C14H19NO+ 1 217.1461 0.39
  218.1542 C14H20NO+ 1 218.1539 1.11
  232.1331 C14H18NO2+ 2 232.1332 -0.57
  234.1491 C14H20NO2+ 1 234.1489 1.24
  240.069 C11H14NO3S+ 1 240.0689 0.5
  258.0796 C11H16NO4S+ 1 258.0795 0.71
  280.0998 C14H18NO3S+ 1 280.1002 -1.47
  298.111 C14H20NO4S+ 1 298.1108 0.8
  330.1372 C15H24NO5S+ 1 330.137 0.63
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  73.0649 1676160.9 40
  82.0652 200330 4
  108.0809 89096 2
  117.0701 49199 1
  120.0808 136116.2 3
  131.0732 62116.8 1
  132.0808 551916.9 13
  133.0888 213203.7 5
  133.1012 58272 1
  134.0965 628937.8 15
  135.1043 58787.6 1
  136.1121 722788.2 17
  143.0856 256127.6 6
  144.0808 343877.7 8
  145.0887 242325 5
  145.1012 83923.8 2
  146.0965 1263207.5 30
  148.0757 79192 1
  148.1121 246323.2 6
  158.0965 337264 8
  158.1091 238108.3 5
  159.1044 339808.2 8
  160.1121 7689288 187
  162.0914 64019.9 1
  174.1279 3445361.8 84
  175.1357 1326587.4 32
  176.1435 3133228.8 76
  188.1071 514837.5 12
  188.1434 106005.7 2
  202.1227 12924505 315
  216.1389 88097.3 2
  217.1462 421093.1 10
  218.1542 158328.2 3
  232.1331 120191.8 2
  234.1491 414653.8 10
  240.069 75152.8 1
  258.0796 307569.9 7
  280.0998 132424.2 3
  298.111 40890944 999
  330.1372 8185291.5 199
//