ACCESSION: MSBNK-Eawag-EA295211
RECORD_TITLE: Tebufenozide; LC-ESI-ITFT; MS2; CE: 60%; 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 2952

CH$NAME: Tebufenozide
CH$NAME: N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethyl-benzohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈N₂O₂
CH$EXACT_MASS: 352.2151
CH$SMILES: O=C(c1cc(cc(c1)C)C)N(NC(=O)c2ccc(cc2)CC)C(C)(C)C
CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
CH$LINK: CAS 112410-23-8
CH$LINK: PUBCHEM CID:91773
CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82870
CH$LINK: COMPTOX DTXSID4034948

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 353.2227
MS$FOCUSED_ION: PRECURSOR_M/Z 353.2224
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$SPLASH: splash10-001i-0900000000-9858bec1afbd25c979dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.8
  105.0698 C8H9+ 1 105.0699 -0.54
  123.0805 C8H11O+ 1 123.0804 0.72
  133.0647 C9H9O+ 1 133.0648 -0.61
  133.0759 C8H9N2+ 1 133.076 -1.31
  297.1612 C18H21N2O2+ 1 297.1598 4.93
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.0543 3562.3 24
  105.0698 17682.9 124
  123.0805 2536 17
  133.0647 142412.7 999
  133.0759 14088.4 98
  297.1612 1978.1 13
//