ACCESSION: MSBNK-AAFC-AC000699
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Phacidin
CH$NAME: 6-methoxy-5-nonanoyl-4-oxopyran-2-carbaldehyde
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₂₂O₅
CH$EXACT_MASS: 294.14672
CH$SMILES: CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC
CH$IUPAC: InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3
CH$LINK: INCHIKEY YTVPBUCDNKECDB-UHFFFAOYSA-N
CH$LINK: CAS 54835-75-5
CH$LINK: PUBCHEM CID:122734
CH$LINK: CHEMSPIDER 109414
CH$LINK: COMPTOX DTXSID70891841

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$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: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 4.04
AC$CHROMATOGRAPHY: NAPS_RTI 1439
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 127.0396
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-05xr-9400000000-6421d7b50a1799d8fa1f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0137 C5H3O2+ 9.98
  99.0449 C5H7O2+ 8.52
  125.0242 C6H5O3+ 7.09
  127.0396 C6H7O3+ 4.99
  155.0347 C7H7O4+ 5.31
  169.0502 C8H9O4+ 3.98
  267.1604 C15H23O4+ 4.9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0033 563737.8125 32
  55.0553 622527.375 36
  57.071 12851049.0 767
  67.0189 2098748.75 124
  67.0553 3250095.5 193
  69.0709 587446.0 34
  71.0502 1587269.125 93
  71.0866 13999561.0 836
  79.0552 630204.125 36
  81.0709 7144022.0 426
  95.0128 2906327.25 172
  99.0441 3148977.75 187
  125.0233 713412.625 41
  127.039 16715841.0 999
  155.0339 858335.4375 50
  169.0495 8246529.0 492
  267.1591 2194539.0 130
//