ACCESSION: MSBNK-Athens_Univ-AU244701
RECORD_TITLE: Celestolide; 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 2447

CH$NAME: Celestolide
CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₄O
CH$EXACT_MASS: 244.1827154
CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
CH$LINK: CAS 13171-00-1
CH$LINK: PUBCHEM CID:61585
CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55495
CH$LINK: COMPTOX DTXSID9044536

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 13.121 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$FOCUSED_ION: BASE_PEAK 403.1276
MS$FOCUSED_ION: PRECURSOR_M/Z 245.19
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$SPLASH: splash10-0002-0290000000-af1cb297207aa0722706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0997 C10H13+ 1 133.1012 -10.96
  175.1098 C12H15O+ 1 175.1117 -10.98
  189.126 C13H17O+ 1 189.1274 -7.32
  190.13 C12[13]CH17O+ 1 190.1313 -6.68
  191.1772 C14H23+ 1 191.1794 -11.66
  209.1893 C14H25O+ 1 209.19 -3.26
  243.1752 C17H23O+ 1 243.1743 3.34
  245.1901 C17H25O+ 1 245.19 0.32
  246.1922 C16[13]CH25O+ 1 246.1939 -6.95
  247.1974 C15[13]C2H25O+ 1 247.1973 0.73
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  133.0997 320 9
  175.1098 1540 45
  189.126 7880 234
  190.13 1384 41
  191.1772 356 10
  209.1893 388 11
  243.1752 312 9
  245.1901 33528 999
  246.1922 6600 196
  247.1974 808 24
//