ACCESSION: MSBNK-AAFC-AC000106
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-2H2O+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: 5-hydroxyculmorin
CH$NAME: (1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₆O₃
CH$EXACT_MASS: 254.18821
CH$SMILES: C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O
CH$IUPAC: InChI=1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1
CH$LINK: INCHIKEY XFKGEQRMYJCXFK-YTAGIEBCSA-N
CH$LINK: CAS 139680-63-0
CH$LINK: CHEMSPIDER 58828268
CH$LINK: PUBCHEM CID:122706895

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.56
AC$CHROMATOGRAPHY: NAPS_RTI 624
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 219.1732
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-014i-0890000000-f1192b19bd1e61ab6e2b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0856 C7H11+ 0.63
  107.0854 C8H11+ -1.31
  109.101 C8H13+ -1.76
  119.0851 C9H11+ -3.69
  121.1008 C9H13+ -3.24
  133.1005 C10H13+ -5.2
  135.1162 C10H15+ -4.77
  145.1006 C11H13+ -4.08
  147.1161 C11H15+ -5.06
  159.116 C12H15+ -5.3
  161.1316 C12H17+ -5.56
  173.1316 C13H17+ -5.18
  175.1472 C13H19+ -5.41
  177.1628 C13H21+ -5.64
  191.1785 C14H23+ -4.98
  201.1627 C15H21+ -5.47
  219.1732 C15H23O1+ -5.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  95.0855 1032519.4375 69
  107.0855 1191879.0 79
  109.1012 1045976.875 70
  119.0855 823258.1875 54
  121.1012 817776.5625 54
  133.1012 687493.4375 45
  135.1168 619693.9375 41
  145.1012 819443.75 54
  147.1168 547049.9375 36
  159.1168 1196179.5 80
  161.1325 1161440.375 77
  173.1325 566594.5625 37
  175.1481 4688467.0 317
  177.1638 2096588.875 141
  191.1795 566882.25 37
  201.1638 3549079.0 240
  219.1744 14719953.0 999
//