MassBank Record: MSBNK-Eawag-EA026912
ACCESSION: MSBNK-Eawag-EA026912
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; 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 269
CH$NAME: Metazachlor
CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16ClN3O
CH$EXACT_MASS: 277.0976
CH$SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
CH$LINK: CAS
67129-08-2
CH$LINK: KEGG
C10948
CH$LINK: PUBCHEM
CID:49384
CH$LINK: INCHIKEY
STEPQTYSZVCJPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
44885
CH$LINK: COMPTOX
DTXSID4058156
AC$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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.106
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
MS$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$SPLASH: splash10-001i-0900000000-7c5139fc63ac39d5b928
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.9789 C2H2ClO+ 1 76.9789 0.15
79.0543 C6H7+ 1 79.0542 0.55
103.0541 C8H7+ 1 103.0542 -0.84
105.0699 C8H9+ 1 105.0699 0.32
106.0778 C8H10+ 1 106.0777 1.21
107.0857 C8H11+ 1 107.0855 1.34
117.0572 C8H7N+ 1 117.0573 -0.69
119.0731 C8H9N+ 1 119.073 1.51
132.0807 C9H10N+ 1 132.0808 -0.42
133.0761 C8H9N2+ 1 133.076 0.79
134.0965 C9H12N+ 1 134.0964 0.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
76.9789 7264.1 6
79.0543 5823 5
103.0541 3941.6 3
105.0699 128612.6 123
106.0778 3589.8 3
107.0857 5727.4 5
117.0572 2293.5 2
119.0731 2988.3 2
132.0807 3989.9 3
133.0761 6489.3 6
134.0965 1043941.3 999
//