ACCESSION: MSBNK-UFZ-WANA0191237762PH
RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00os-0900000000-79f70912d51616b2292c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.82
  93.0696 C7H9+ 1 93.0699 -3.11
  105.0696 C8H9+ 1 105.0699 -2.19
  107.0852 C8H11+ 1 107.0855 -2.72
  119.0853 C9H11+ 1 119.0855 -2.06
  129.0696 C10H9+ 1 129.0699 -1.86
  131.0852 C10H11+ 1 131.0855 -2.17
  132.0932 C10H12+ 1 132.0934 -1.34
  133.0647 C9H9O+ 1 133.0648 -0.46
  133.1009 C10H13+ 1 133.1012 -2.25
  142.0773 C11H10+ 1 142.0777 -2.69
  143.0855 C11H11+ 1 143.0855 -0.43
  145.1012 C11H13+ 1 145.1012 -0.01
  147.0801 C10H11O+ 1 147.0804 -2.03
  147.1164 C11H15+ 1 147.1168 -2.61
  157.1014 C12H13+ 1 157.1012 1.27
  159.0799 C11H11O+ 1 159.0804 -3.21
  160.0881 C11H12O+ 1 160.0883 -1.19
  175.1114 C12H15O+ 1 175.1117 -2.09
  189.1271 C13H17O+ 1 189.1274 -1.33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.0541 4611.2 26
  93.0696 3066.3 17
  105.0696 37137.4 209
  107.0852 5178.1 29
  119.0853 101995.9 575
  129.0696 8313.9 46
  131.0852 14790.8 83
  132.0932 5641.9 31
  133.0647 4555 25
  133.1009 44411 250
  142.0773 2779.6 15
  143.0855 4691.5 26
  145.1012 3245.3 18
  147.0801 97806.5 551
  147.1164 22873.4 128
  157.1014 2626.1 14
  159.0799 3312.3 18
  160.0881 7492.3 42
  175.1114 177172.5 999
  189.1271 5023.1 28
//