MassBank Record: MSBNK-Eawag-EA010258
ACCESSION: MSBNK-Eawag-EA010258
RECORD_TITLE: Acetochlor OXA; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 102
CH$NAME: Acetochlor OXA
CH$NAME: [(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO4
CH$EXACT_MASS: 265.1314
CH$SMILES: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC
CH$IUPAC: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
CH$LINK: CAS
194992-44-4
CH$LINK: PUBCHEM
CID:15842091
CH$LINK: INCHIKEY
OTKTUNJJKYTOFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21170690
CH$LINK: COMPTOX
DTXSID1037484
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1237
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-4eb1b40ad1175bab252e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0972 C9H12N- 1 134.0975 -2.26
144.0817 C10H10N- 1 144.0819 -1.27
146.0976 C10H12N- 1 146.0975 0.39
192.1391 C12H18NO- 1 192.1394 -1.71
264.1237 C14H18NO4- 1 264.1241 -1.63
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
134.0972 14007.6 9
144.0817 25596.9 16
146.0976 1536351.1 999
192.1391 10747.4 6
264.1237 36402.6 23
//