ACCESSION: MSBNK-Eawag-EA293512
RECORD_TITLE: Methoxyfenozide; 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 2935

CH$NAME: Methoxyfenozide
CH$NAME: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methyl-benzohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈N₂O₃
CH$EXACT_MASS: 368.2100
CH$SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2cccc(OC)c2C)C(C)(C)C
CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
CH$LINK: CAS 161050-58-4
CH$LINK: CHEBI 38449
CH$LINK: PUBCHEM CID:105010
CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94755
CH$LINK: COMPTOX DTXSID3032628

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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 369.2178
MS$FOCUSED_ION: PRECURSOR_M/Z 369.2173
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$SPLASH: splash10-0537-4900000000-60b726302ecd55e757a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.87
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -0.82
  103.0542 C8H7+ 1 103.0542 -0.74
  105.0445 C6H5N2+ 1 105.0447 -1.76
  105.0697 C8H9+ 1 105.0699 -1.3
  109.0645 C7H9O+ 1 109.0648 -2.3
  119.0602 C7H7N2+ 1 119.0604 -1.3
  121.0647 C8H9O+ 1 121.0648 -0.59
  123.0805 C8H11O+ 1 123.0804 0.56
  133.0647 C9H9O+ 1 133.0648 -0.99
  133.0758 C8H9N2+ 1 133.076 -1.61
  149.0595 C9H9O2+ 1 149.0597 -1.38
  313.147 C22H19NO+ 1 313.1461 2.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0384 2701.5 25
  77.0384 8329.5 77
  79.0542 10311.9 96
  91.0541 107278.2 999
  93.0698 20594.6 191
  103.0542 13059.9 121
  105.0445 4097 38
  105.0697 79716.6 742
  109.0645 3286.8 30
  119.0602 36467.9 339
  121.0647 4199.6 39
  123.0805 2980 27
  133.0647 40653.6 378
  133.0758 29476.1 274
  149.0595 64160.1 597
  313.147 2639.7 24
//