ACCESSION: MSBNK-Athens_Univ-AU245506
RECORD_TITLE: Musk ketone; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.4-32.1 eV
AC$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 9.880 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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$SPLASH: splash10-03di-0920000000-d975b3d9f6c1e3bfcf98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0947 C11H13O+ 2 161.0961 -8.44
  165.0524 C4H9N2O5+ 2 165.0506 10.71
  221.117 C13H17O3+ 2 221.1172 -0.81
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  161.0947 1240 999
  165.0524 340 273
  221.117 408 328
//