ACCESSION: MSBNK-UFZ-WANA036211C9CFPH
RECORD_TITLE: Ambrettolide; LC-ESI-ITFT; MS2; CE: 40%; 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$NAME: Ambrettolide
CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₈O₂
CH$EXACT_MASS: 252.208930136
CH$SMILES: O=C1CCCCC\C=C/CCCCCCCCO1
CH$IUPAC: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-
CH$LINK: CAS 123-69-3
CH$LINK: CHEBI 189999
CH$LINK: PUBCHEM CID:5365703
CH$LINK: INCHIKEY NVIPUOMWGQAOIT-RQOWECAXSA-N
CH$LINK: CHEMSPIDER 4517661
CH$LINK: COMPTOX DTXSID20881237

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$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 14.612 min

MS$FOCUSED_ION: BASE_PEAK 116.986
MS$FOCUSED_ION: PRECURSOR_M/Z 253.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 209405.86
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$SPLASH: splash10-014i-9010000000-ac79dbce5fe969d5baab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.39
  69.0699 C5H9+ 1 69.0699 0.36
  83.0856 C6H11+ 1 83.0855 1.42
  95.0857 C7H11+ 1 95.0855 1.35
  217.195 C16H25+ 1 217.1951 -0.53
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.054 1191.2 286
  69.0699 4151.8 999
  83.0856 2508.5 603
  95.0857 1773.3 426
  217.195 1327.6 319
//