ACCESSION: MSBNK-Athens_Univ-AU245601
RECORD_TITLE: Habanolide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2456

CH$NAME: Habanolide
CH$NAME: (3E)-1-Oxacyclohexadec-3-en-2-one
CH$NAME: (3E)-1-oxacyclohexadec-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₆O₂
CH$EXACT_MASS: 238.1932801
CH$SMILES: C1CCCCCCOC(=O)/C=C/CCCCC1
CH$IUPAC: InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h11,13H,1-10,12,14H2/b13-11+
CH$LINK: CAS 34902-57-3
CH$LINK: PUBCHEM CID:12410118
CH$LINK: INCHIKEY KHLFMZDGADSQGR-ACCUITESSA-N
CH$LINK: CHEMSPIDER 10316010

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.262 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$FOCUSED_ION: BASE_PEAK 225.0902
MS$FOCUSED_ION: PRECURSOR_M/Z 239.2006
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$SPLASH: splash10-0udr-0090000000-1cbc1ecf1cbadde1a208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.165 C15H21+ 1 201.1638 6.08
  237.181 C15H25O2+ 1 237.1849 -16.57
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  201.165 336 999
  237.181 304 903
//