MassBank Record: MSBNK-Eawag-EA070607
ACCESSION: MSBNK-Eawag-EA070607
RECORD_TITLE: Metazachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; 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 706
CH$NAME: Metazachlor OXA
CH$NAME: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxo-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3O3
CH$EXACT_MASS: 273.1113
CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
CH$IUPAC: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
CH$LINK: INCHIKEY
PHMHHVKFXZNTKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24721983
CH$LINK: COMPTOX
DTXSID00891455
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1186
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: splash10-0aor-5900000000-4370efa51a7cb31dd1e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 0.37
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.55
91.0542 C7H7+ 1 91.0542 -0.07
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 -0.06
106.0778 C8H10+ 1 106.0777 0.74
107.0856 C8H11+ 1 107.0855 0.59
118.0651 C8H8N+ 1 118.0651 -0.56
119.0728 C8H9N+ 1 119.073 -0.93
132.0805 C9H10N+ 1 132.0808 -2.01
134.0965 C9H12N+ 1 134.0964 0.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
69.0447 90019.7 579
77.0386 10714.9 68
79.0543 33834.2 217
91.0542 51309.6 330
103.0543 20185.4 129
105.0699 155205.8 999
106.0778 25531.1 164
107.0856 11344.7 73
118.0651 13437.1 86
119.0728 18716.3 120
132.0805 6486.6 41
134.0965 77010 495
//