ACCESSION: MSBNK-AAFC-AC000100
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M-H2O+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$FOCUSED_ION: BASE_PEAK 237.184
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1844
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-00kr-0590000000-bc0096a829954a85122b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0857 C7H11+ 1.68
  107.0856 C8H11+ 0.56
  109.1008 C8H13+ -3.59
  119.0854 C9H11+ -1.18
  121.101 C9H13+ -1.59
  123.1168 C9H15+ -0.36
  135.1164 C10H15+ -3.29
  137.0957 C9H13O1+ -2.93
  145.101 C11H13+ -1.32
  147.1165 C11H15+ -2.34
  159.1163 C12H15+ -3.42
  161.1317 C12H17+ -4.94
  163.1108 C11H15O1+ -5.85
  175.1477 C13H19+ -2.56
  177.1629 C13H21+ -5.08
  191.1786 C14H23+ -4.46
  201.1632 C15H21+ -2.98
  219.1736 C15H23O1+ -3.48
  237.184 C15H25O2+ -3.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.0855 28292.59765625 129
  107.0855 15282.1904296875 69
  109.1012 16377.6669921875 74
  119.0855 14012.595703125 63
  121.1012 12300.8818359375 55
  123.1168 9402.001953125 42
  135.1168 11897.193359375 53
  137.0961 35031.01953125 160
  145.1012 18230.4453125 82
  147.1168 8567.3994140625 38
  159.1168 21183.4765625 96
  161.1325 12895.556640625 58
  163.1118 8580.5458984375 38
  175.1481 53777.25 246
  177.1638 25197.1640625 114
  191.1795 20033.375 91
  201.1638 89003.203125 408
  219.1744 145944.421875 670
  237.1849 217434.75 999
//