ACCESSION: MSBNK-UFZ-WANA0191213166PH
RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 13.829 min

MS$FOCUSED_ION: BASE_PEAK 245.1905
MS$FOCUSED_ION: PRECURSOR_M/Z 245.19
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911
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$SPLASH: splash10-004i-0900000000-b7a45c1d90d35787ce19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0698 C7H9+ 1 93.0699 -0.9
  105.0696 C8H9+ 1 105.0699 -2.33
  107.0856 C8H11+ 1 107.0855 0.27
  119.0852 C9H11+ 1 119.0855 -2.51
  129.0693 C10H9+ 1 129.0699 -4.34
  131.0852 C10H11+ 1 131.0855 -2.41
  132.093 C10H12+ 1 132.0934 -2.5
  133.1009 C10H13+ 1 133.1012 -2.36
  142.0774 C11H10+ 1 142.0777 -2.36
  145.1009 C11H13+ 1 145.1012 -2.22
  147.0801 C10H11O+ 1 147.0804 -2.24
  147.1164 C11H15+ 1 147.1168 -2.61
  157.1005 C12H13+ 1 157.1012 -4.17
  159.0804 C11H11O+ 1 159.0804 -0.04
  160.088 C11H12O+ 1 160.0883 -1.47
  161.096 C11H13O+ 1 161.0961 -0.42
  175.1113 C12H15O+ 1 175.1117 -2.35
  189.1266 C13H17O+ 1 189.1274 -4.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  93.0698 1897.2 3
  105.0696 27014.6 48
  107.0856 2984.8 5
  119.0852 77233.3 138
  129.0693 2859.2 5
  131.0852 3658.4 6
  132.093 3784.2 6
  133.1009 87203.6 155
  142.0774 2034.4 3
  145.1009 2143 3
  147.0801 137361.7 245
  147.1164 33415.4 59
  157.1005 4315.7 7
  159.0804 3011.2 5
  160.088 8570.2 15
  161.096 4692.4 8
  175.1113 558817.9 999
  189.1266 3512.1 6
//