ACCESSION: MSBNK-Eawag-EA293513
RECORD_TITLE: Methoxyfenozide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-052f-8900000000-0492d77402840e5cf45f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.48
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0541 C6H7+ 1 79.0542 -1.22
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -0.5
  103.0541 C8H7+ 1 103.0542 -1.33
  105.0446 C6H5N2+ 1 105.0447 -1.19
  105.0697 C8H9+ 1 105.0699 -1.3
  106.0413 C7H6O+ 1 106.0413 0.04
  109.0647 C7H9O+ 1 109.0648 -1.02
  119.0602 C7H7N2+ 1 119.0604 -1.38
  123.0799 C8H11O+ 1 123.0804 -4.07
  133.0646 C9H9O+ 1 133.0648 -1.66
  133.0758 C8H9N2+ 1 133.076 -1.61
  149.0596 C9H9O2+ 1 149.0597 -0.91
  313.1549 C18H21N2O3+ 1 313.1547 0.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 5071.2 34
  77.0385 19122.1 130
  79.0541 30532.3 208
  91.0541 146071.2 999
  93.0698 6442.4 44
  103.0541 21803.6 149
  105.0446 12398.8 84
  105.0697 95776.5 655
  106.0413 4264.3 29
  109.0647 3681.2 25
  119.0602 25022.8 171
  123.0799 1377 9
  133.0646 17501.9 119
  133.0758 21760.1 148
  149.0596 11397.2 77
  313.1549 1798.9 12
//