ACCESSION: MSBNK-Athens_Univ-AU245501
RECORD_TITLE: Musk ketone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2455

CH$NAME: Musk ketone
CH$NAME: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O₅
CH$EXACT_MASS: 294.1215717
CH$SMILES: CC(=O)C1=C(C)C(=C(C(=C1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
CH$LINK: CAS 81-14-1
CH$LINK: PUBCHEM CID:6669
CH$LINK: INCHIKEY WXCMHFPAUCOJIG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6417
CH$LINK: COMPTOX DTXSID6025690

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.910 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 241.1723
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0fl0-0390000000-21b8ddc73f221dcb78a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  183.0669 C12H9NO+ 2 183.0679 -5.13
  203.1049 C13H15O2+ 2 203.1067 -8.43
  221.1163 C13H17O3+ 2 221.1172 -3.97
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  183.0669 576 694
  203.1049 516 622
  221.1163 828 999
//