ACCESSION: MSBNK-Eawag-EA070560
RECORD_TITLE: Metazachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 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$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290254
CH$LINK: COMPTOX DTXSID40891454

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-00dj-2911000000-e16d75905b9fc658537a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0302 C3H3N2- 1 67.0302 1.17
  76.9703 CHO2S- 1 76.9703 0.6
  79.9574 O3S- 1 79.9574 0.58
  120.0819 C8H10N- 1 120.0819 0.56
  120.9602 C2HO4S- 1 120.9601 0.97
  130.0664 C9H8N- 1 130.0662 1.13
  148.077 C9H10NO- 1 148.0768 1.3
  242.0491 C10H12NO4S- 1 242.0493 -0.75
  322.0866 C14H16N3O4S- 1 322.0867 -0.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0302 12525.3 169
  76.9703 20080.5 271
  79.9574 13556.9 183
  120.0819 2623.4 35
  120.9602 73979.3 999
  130.0664 7506.3 101
  148.077 68330.2 922
  242.0491 17107.3 231
  322.0866 17550.3 236
//