ACCESSION: MSBNK-UFZ-WANA019103B085PH
RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 244.182715388
CH$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$LINK: CHEBI 172483
CH$LINK: PUBCHEM CID:61585
CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55495
CH$LINK: COMPTOX DTXSID9044536

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min

MS$FOCUSED_ION: BASE_PEAK 245.1901
MS$FOCUSED_ION: PRECURSOR_M/Z 245.19
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0002-0290000000-011b801ec05638668653
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0855 C10H11+ 1 131.0855 -0.44
  133.1009 C10H13+ 1 133.1012 -1.81
  175.1114 C12H15O+ 1 175.1117 -1.88
  189.1271 C13H17O+ 1 189.1274 -1.72
  201.1639 C15H21+ 1 201.1638 0.47
  245.1895 C17H25O+ 1 245.19 -2.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  131.0855 2955.9 2
  133.1009 3564 3
  175.1114 20231.5 20
  189.1271 212809.6 214
  201.1639 2241.9 2
  245.1895 990127.1 999
//