ACCESSION: MSBNK-CASMI_2016-SM868651
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.894 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1224
MS$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: splash10-004i-0209000000-30b93a66eb1c48c25e1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.9595 C2HO4S- 1 120.9601 -4.95
134.0974 C9H12N- 1 134.0975 -0.84
135.0815 C9H11O- 1 135.0815 -0.54
158.0976 C11H12N- 2 158.0975 0.35
174.129 C12H16N- 2 174.1288 0.78
177.0103 C5H7NO4S- 1 177.0101 0.88
192.0336 C6H10NO4S- 1 192.0336 0.1
206.1553 C13H20NO- 1 206.155 1.26
238.0542 C11H12NO3S- 1 238.0543 -0.64
256.0652 C11H14NO4S- 1 256.0649 1.01
296.0963 C14H18NO4S- 1 296.0962 0.25
328.1225 C15H22NO5S- 1 328.1224 0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
120.9595 6013144 246
134.0974 35806.1 1
135.0815 1087610.9 44
158.0976 83146.3 3
174.129 133638.6 5
177.0103 64549.4 2
192.0336 668675.1 27
206.1553 78124.1 3
238.0542 40819.4 1
256.0652 193942.4 7
296.0963 175322.5 7
328.1225 24371446 999
//
