MassBank Record: MSBNK-Eawag-EA010403
ACCESSION: MSBNK-Eawag-EA010403
RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 104
CH$NAME: Acetochlor
CH$NAME: 2-chloranyl-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20ClNO2
CH$EXACT_MASS: 269.1177
CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS
34256-82-1
CH$LINK: CHEBI
2394
CH$LINK: KEGG
C10925
CH$LINK: PUBCHEM
CID:1988
CH$LINK: INCHIKEY
VTNQPKFIQCLBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1911
CH$LINK: COMPTOX
DTXSID8023848
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
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: splash10-00dj-0690000000-0e96b25de1bb3ecb982b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -1.21
90.0106 C3H5ClN+ 1 90.0105 0.85
131.0857 C10H11+ 1 131.0855 1.7
148.112 C10H14N+ 1 148.1121 -0.78
149.0958 C10H13O+ 1 149.0961 -1.95
194.0728 C14H10O+ 2 194.0726 1.05
206.073 C12H13ClN+ 1 206.0731 -0.5
210.0682 C11H13ClNO+ 2 210.068 0.96
224.0835 C12H15ClNO+ 1 224.0837 -0.88
270.1262 C14H21ClNO2+ 1 270.1255 2.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.0491 10296.9 32
90.0106 5798.7 18
131.0857 11793.8 36
148.112 207608 646
149.0958 5236.5 16
194.0728 12142.1 37
206.073 8250.3 25
210.0682 11634.3 36
224.0835 320599.3 999
270.1262 9130.2 28
//
system version 2.2.6-SNAPSHOT