MassBank Record: MSBNK-Eawag-EA070563
ACCESSION: MSBNK-Eawag-EA070563
RECORD_TITLE: Metazachlor ESA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 705
CH$NAME: Metazachlor ESA
CH$NAME: 2-[(2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H17N3O4S
CH$EXACT_MASS: 323.0940
CH$SMILES: O=C(N(C1=C(C=CC=C1C)C)CN2C=CC=N2)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
CH$LINK: CAS
172960-62-2
CH$LINK: CHEMSPIDER
28290254
CH$LINK: COMPTOX
DTXSID40891454
CH$LINK: INCHIKEY
IPVCSECPEVHQOV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86290102
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$FOCUSED_ION: BASE_PEAK 322.0864
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0867
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: splash10-004i-9300000000-a1e0438ef65b6ddb6740
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0303 C3H3N2- 1 67.0302 1.47
76.9704 CHO2S- 1 76.9703 1.77
79.9574 O3S- 1 79.9574 0.83
120.0814 C8H10N- 2 120.0819 -3.69
130.0668 C9H8N- 1 130.0662 4.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
67.0303 3552.4 505
76.9704 7018 999
79.9574 5921.9 842
120.0814 1611 229
130.0668 4394.1 625
//