ACCESSION: MSBNK-CASMI_2016-SM868501
RECORD_TITLE: Metolachlor OA; 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 8685

CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.14706
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 152019-73-3
CH$LINK: CHEBI 83652
CH$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

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 11.652 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-0002-1490000000-edc8026e3658a165c9d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 2.76
  73.0649 C4H9O+ 1 73.0648 0.81
  91.0542 C7H7+ 1 91.0542 -0.34
  93.0699 C7H9+ 1 93.0699 0.04
  105.0699 C8H9+ 1 105.0699 0.12
  108.0808 C7H10N+ 1 108.0808 0.09
  117.0572 C8H7N+ 1 117.0573 -0.48
  117.0699 C9H9+ 1 117.0699 -0.18
  118.0651 C8H8N+ 1 118.0651 -0.21
  119.0729 C8H9N+ 1 119.073 -0.33
  119.0855 C9H11+ 1 119.0855 0.03
  120.0808 C8H10N+ 1 120.0808 -0.13
  129.0699 C10H9+ 1 129.0699 0.52
  130.0651 C9H8N+ 1 130.0651 0.17
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0808 C9H10N+ 1 132.0808 0.14
  133.0886 C9H11N+ 1 133.0886 0.01
  134.0602 C8H8NO+ 1 134.06 0.98
  134.0964 C9H12N+ 1 134.0964 0.12
  144.0808 C10H10N+ 1 144.0808 -0.08
  145.0887 C10H11N+ 1 145.0886 0.6
  146.0964 C10H12N+ 1 146.0964 -0.08
  147.1041 C10H13N+ 1 147.1043 -0.77
  148.112 C10H14N+ 1 148.1121 -0.2
  158.0965 C11H12N+ 1 158.0964 0.36
  159.1043 C11H13N+ 1 159.1043 0.37
  160.0757 C10H10NO+ 1 160.0757 -0.12
  160.1121 C11H14N+ 1 160.1121 0.2
  161.1198 C11H15N+ 1 161.1199 -0.63
  162.0913 C10H12NO+ 1 162.0913 0.02
  174.0914 C11H12NO+ 1 174.0913 0.44
  174.1278 C12H16N+ 1 174.1277 0.47
  176.1435 C12H18N+ 1 176.1434 0.42
  184.1124 C13H14N+ 1 184.1121 1.54
  202.1226 C13H16NO+ 1 202.1226 -0.24
  204.1384 C13H18NO+ 1 204.1383 0.4
  206.1543 C13H20NO+ 1 206.1539 1.85
  208.0969 C11H14NO3+ 1 208.0968 0.57
  220.1332 C13H18NO2+ 1 220.1332 0.15
  234.1489 C14H20NO2+ 1 234.1489 0.01
  248.1282 C14H18NO3+ 1 248.1281 0.36
  280.1545 C15H22NO4+ 1 280.1543 0.59
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  59.0493 1057398.2 13
  73.0649 7616466 97
  91.0542 851691.7 10
  93.0699 433670.8 5
  105.0699 165638.5 2
  108.0808 147823.3 1
  117.0572 112464.2 1
  117.0699 641459.8 8
  118.0651 762615.1 9
  119.0729 393396.3 5
  119.0855 785418.7 10
  120.0808 333860.8 4
  129.0699 406940.8 5
  130.0651 186064.2 2
  131.0729 3686960.8 47
  132.0808 1359854.5 17
  133.0886 887598.3 11
  134.0602 403422.6 5
  134.0964 2525952.2 32
  144.0808 2804737.5 35
  145.0887 833034.4 10
  146.0964 8460843 107
  147.1041 271269.2 3
  148.112 5661447 72
  158.0965 182366.8 2
  159.1043 388291.8 4
  160.0757 819437.9 10
  160.1121 1365449.8 17
  161.1198 128543.8 1
  162.0913 1802000.8 22
  174.0914 292750.8 3
  174.1278 1075799.1 13
  176.1435 3308903.5 42
  184.1124 294871.3 3
  202.1226 1192365.6 15
  204.1384 622289.1 7
  206.1543 227501 2
  208.0969 340442.4 4
  220.1332 1872424.1 23
  234.1489 899152.9 11
  248.1282 78366600 999
  280.1545 5911862 75
//