ACCESSION: MSBNK-UFZ-WANA019125AF82PH
RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-016r-0900000000-6e60c67db642d6ab721b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.82
  93.0697 C7H9+ 1 93.0699 -1.39
  105.0696 C8H9+ 1 105.0699 -2.33
  107.0853 C8H11+ 1 107.0855 -1.79
  119.0853 C9H11+ 1 119.0855 -2.19
  129.0696 C10H9+ 1 129.0699 -2.21
  131.0852 C10H11+ 1 131.0855 -2.41
  132.0934 C10H12+ 1 132.0934 0.5
  133.0646 C9H9O+ 1 133.0648 -1.61
  133.1009 C10H13+ 1 133.1012 -2.13
  142.0773 C11H10+ 1 142.0777 -2.69
  143.0851 C11H11+ 1 143.0855 -3.1
  145.1012 C11H13+ 1 145.1012 0.2
  147.0801 C10H11O+ 1 147.0804 -2.13
  147.1162 C11H15+ 1 147.1168 -4.27
  159.0799 C11H11O+ 1 159.0804 -3.11
  160.0883 C11H12O+ 1 160.0883 -0.05
  175.1113 C12H15O+ 1 175.1117 -2.26
  189.1273 C13H17O+ 1 189.1274 -0.44
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0541 10126.4 135
  93.0697 3331 44
  105.0696 35846.8 480
  107.0853 4047.4 54
  119.0853 74574.2 999
  129.0696 11810.4 158
  131.0852 15297.8 204
  132.0934 6009.9 80
  133.0646 8254.6 110
  133.1009 13051.4 174
  142.0773 2364 31
  143.0851 6364.3 85
  145.1012 3023.2 40
  147.0801 34799.6 466
  147.1162 5514.8 73
  159.0799 3903.8 52
  160.0883 2841.8 38
  175.1113 29394.1 393
  189.1273 5063.4 67
//