ACCESSION: MSBNK-AAFC-AC000698
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 71.0866
MS$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$SPLASH: splash10-01b9-9540000000-43d026d6e07b5c9f69f5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0137 C5H3O2+ 9.98
  99.0448 C5H7O2+ 7.51
  123.1176 C9H15+ 6.14
  125.0243 C6H5O3+ 7.89
  127.0396 C6H7O3+ 4.99
  141.128 C9H17O1+ 4.21
  155.0344 C7H7O4+ 3.38
  165.0187 C8H5O4+ 2.88
  169.0502 C8H9O4+ 3.98
  197.0451 C9H9O5+ 3.36
  239.1648 C14H23O3+ 2.58
  267.1601 C15H23O4+ 3.77
  295.1549 C16H23O5+ 3.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.071 13802833.0 618
  67.0553 4340836.0 193
  71.0866 22290716.0 999
  81.0709 9910185.0 443
  95.0128 795518.0625 34
  99.0441 849010.3125 37
  123.1168 2308555.25 102
  125.0233 936656.3125 41
  127.039 10818725.0 484
  141.1274 3351784.75 149
  155.0339 1167330.25 51
  165.0182 723511.75 31
  169.0495 9359564.0 418
  197.0444 1672408.0 74
  239.1642 1545799.375 68
  267.1591 21892652.0 981
  295.154 1673010.75 74
//