ACCESSION: MSBNK-Athens_Univ-AU245306
RECORD_TITLE: Ambrettolide; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2453

CH$NAME: Ambrettolide
CH$NAME: (Z)-Oxacycloheptadec-8-en-2-one
CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₈O₂
CH$EXACT_MASS: 252.2089301
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: PUBCHEM CID:5365703
CH$LINK: INCHIKEY NVIPUOMWGQAOIT-RQOWECAXSA-N
CH$LINK: CHEMSPIDER 4517661
CH$LINK: COMPTOX DTXSID20881237

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.185 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 253.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0920000000-141401bf67b180f03c21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1012 C9H13+ 1 121.1012 0.2
  133.0992 C10H13+ 1 133.1012 -14.85
  137.0942 C9H13O+ 1 137.0961 -14.12
  181.1207 C11H17O2+ 1 181.1223 -8.8
  233.188 C16H25O+ 1 233.19 -8.57
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  121.1012 348 730
  133.0992 416 873
  137.0942 476 999
  181.1207 440 923
  233.188 472 990
//