ACCESSION: MSBNK-CASMI_2016-SM841801
RECORD_TITLE: Metolachlor; 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 8418

CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂ClNO₂
CH$EXACT_MASS: 283.13391
CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 63150-68-5
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
CH$LINK: COMPTOX DTXSID4022448

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

MS$FOCUSED_ION: BASE_PEAK 284.1408
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
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$SPLASH: splash10-0udi-0290000000-e0b2499b3e0cd46e333e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0649 C4H9O+ 1 73.0648 0.81
  76.9789 C2H2ClO+ 1 76.9789 0.32
  91.0542 C7H7+ 1 91.0542 -0.76
  108.0809 C7H10N+ 1 108.0808 1.07
  109.0648 C7H9O+ 2 109.0648 -0.35
  117.0699 C9H9+ 1 117.0699 0.6
  118.0652 C8H8N+ 1 118.0651 0.63
  119.0857 C9H11+ 1 119.0855 1.25
  120.0807 C8H10N+ 1 120.0808 -0.7
  130.0653 C9H8N+ 1 130.0651 1.34
  131.0731 C9H9N+ 1 131.073 1.32
  131.0856 C10H11+ 1 131.0855 0.72
  132.0808 C9H10N+ 1 132.0808 0.14
  133.0886 C9H11N+ 1 133.0886 -0.1
  134.0964 C9H12N+ 1 134.0964 0.01
  135.0804 C9H11O+ 2 135.0804 -0.2
  136.112 C9H14N+ 1 136.1121 -0.72
  143.0728 C10H9N+ 1 143.073 -0.78
  144.0809 C10H10N+ 1 144.0808 0.55
  145.0885 C10H11N+ 1 145.0886 -0.45
  146.0964 C10H12N+ 1 146.0964 -0.18
  147.1041 C10H13N+ 1 147.1043 -1.08
  148.112 C10H14N+ 1 148.1121 -0.5
  158.0965 C11H12N+ 1 158.0964 0.64
  159.1043 C11H13N+ 1 159.1043 0.37
  160.1121 C11H14N+ 1 160.1121 0.01
  162.0911 C10H12NO+ 1 162.0913 -1.4
  174.1281 C12H16N+ 1 174.1277 2.23
  176.1434 C12H18N+ 1 176.1434 0.25
  184.0525 C9H11ClNO+ 2 184.0524 0.47
  194.0732 C11H13ClN+ 2 194.0731 0.74
  202.123 C13H16NO+ 1 202.1226 1.94
  212.0837 C11H15ClNO+ 2 212.0837 -0.05
  224.0828 C15H12O2+ 2 224.0832 -1.69
  224.1202 C13H19ClN+ 1 224.1201 0.53
  252.115 C14H19ClNO+ 1 252.115 0.15
  284.1413 C15H23ClNO2+ 1 284.1412 0.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  73.0649 9762565 29
  76.9789 2815087 8
  91.0542 1182187.2 3
  108.0809 709954.8 2
  109.0648 385782.6 1
  117.0699 1021589.1 3
  118.0652 499369.8 1
  119.0857 1183721.4 3
  120.0807 1283588.5 3
  130.0653 379430.5 1
  131.0731 749079.3 2
  131.0856 627702.9 1
  132.0808 1103882.8 3
  133.0886 3304414.8 10
  134.0964 12760770 38
  135.0804 764498.9 2
  136.112 369563.7 1
  143.0728 820837.8 2
  144.0809 902197.9 2
  145.0885 1714005.8 5
  146.0964 5538485.5 16
  147.1041 832069.1 2
  148.112 1513018.9 4
  158.0965 3108009.5 9
  159.1043 1502547.5 4
  160.1121 5137976.5 15
  162.0911 1082940.1 3
  174.1281 791588.1 2
  176.1434 73564512 222
  184.0525 3799268.8 11
  194.0732 2229232.5 6
  202.123 395825.5 1
  212.0837 5567271.5 16
  224.0828 330467.7 1
  224.1202 567369.2 1
  252.115 329699584 999
  284.1413 54971064 166
//