ACCESSION: MSBNK-AAFC-AC000105
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$SPLASH: splash10-014i-0790000000-223414fee3826cfd506e
PK$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
  133.1006 C10H13+ -4.45
  135.1162 C10H15+ -4.77
  145.1005 C11H13+ -4.77
  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
  191.1784 C14H23+ -5.5
  201.1628 C15H21+ -4.97
  219.1732 C15H23O1+ -5.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  95.0855 999133.875 63
  107.0855 1225080.375 78
  109.1012 1088357.5 69
  119.0855 806301.4375 51
  121.1012 895431.25 57
  133.1012 691205.3125 43
  135.1168 674046.3125 42
  145.1012 889047.8125 56
  147.1168 496112.03125 31
  159.1168 1200359.75 76
  161.1325 1175059.25 75
  173.1325 559849.6875 35
  175.1481 4764823.5 307
  177.1638 2027348.0 130
  191.1795 522685.21875 32
  201.1638 3747045.5 241
  219.1744 15423429.0 999
//