ACCESSION: MSBNK-Athens_Univ-AU244702
RECORD_TITLE: Celestolide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 13.081 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$FOCUSED_ION: BASE_PEAK 245.1895
MS$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$SPLASH: splash10-004i-0930000000-47fbdf3a2fd0a87c36ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0997 C10H13+ 1 133.1012 -11.46
  147.078 C10H11O+ 1 147.0804 -16.45
  153.1267 C10H17O+ 1 153.1274 -4.47
  175.1104 C12H15O+ 1 175.1117 -7.89
  176.1146 C11[13]CH15O+ 1 176.1156 -6.2
  189.1255 C13H17O+ 1 189.1274 -10.16
  190.1312 C12[13]CH17O+ 1 190.1313 -0.27
  201.1606 C15H21+ 1 201.1638 -15.55
  243.173 C17H23O+ 1 243.1743 -5.34
  245.19 C17H25O+ 1 245.19 -0.05
  246.1937 C16[13]CH25O+ 1 246.1939 -0.62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  133.0997 1412 81
  147.078 588 34
  153.1267 400 23
  175.1104 17208 999
  176.1146 1712 99
  189.1255 2756 159
  190.1312 532 30
  201.1606 632 36
  243.173 308 17
  245.19 6644 385
  246.1937 1624 94
//