ACCESSION: MSBNK-AAFC-AC000697
RECORD_TITLE: Phacidin; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 267.16
MS$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$SPLASH: splash10-01ba-5490000000-7134f1100478b656919d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  123.1175 C9H15+ 5.33
  127.0396 C6H7O3+ 4.99
  141.1279 C9H17O1+ 3.5
  155.0345 C7H7O4+ 4.02
  169.0501 C8H9O4+ 3.38
  197.0453 C9H9O5+ 4.37
  267.16 C15H23O4+ 3.4
  295.1551 C16H23O5+ 3.72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.071 6775449.5 249
  67.0553 2506176.5 91
  71.0866 12389689.0 457
  81.0709 5868404.5 216
  123.1168 3614038.25 132
  127.039 3528605.75 129
  141.1274 10530500.0 388
  155.0339 989466.1875 35
  169.0495 2749518.75 100
  197.0444 3011035.25 110
  267.1591 27023402.0 999
  295.154 18296254.0 676
//