ACCESSION: MSBNK-Athens_Univ-AU245706
RECORD_TITLE: Velvione; LC-ESI-QTOF; MS2; CE: Ramp 19.3-29.0 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 2457

CH$NAME: Velvione
CH$NAME: 5-Cyclohexadecen-1-one
CH$NAME: cyclohexadec-5-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₈O
CH$EXACT_MASS: 236.2140155
CH$SMILES: O=C1CCCCCCCCCCC=CCCC1
CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2
CH$LINK: CAS 37609-25-9
CH$LINK: PUBCHEM CID:162268
CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26547690
CH$LINK: COMPTOX DTXSID8047139

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-29.0 eV
AC$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 13.888 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$FOCUSED_ION: BASE_PEAK 102.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213
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$SPLASH: splash10-05n0-3090000000-14c72233877c21766864
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0537 C4H7+ 1 55.0542 -9.22
  219.2115 C16H27+ 1 219.2107 3.43
  237.2202 C16H29O+ 1 237.2213 -4.47
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0537 344 596
  219.2115 388 672
  237.2202 576 999
//