ACCESSION: MSBNK-AAFC-AC000107
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.56
AC$CHROMATOGRAPHY: NAPS_RTI 624
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 219.1733
MS$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$SPLASH: splash10-0690-1940000000-286a56dfa5c514c68094
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  83.0859 C6H11+ 4.33
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.1011 C8H13+ -0.84
  111.0803 C7H11O1+ -1.35
  119.0852 C9H11+ -2.86
  121.1008 C9H13+ -3.24
  123.1165 C9H15+ -2.79
  125.0956 C8H13O1+ -4.01
  131.0851 C10H11+ -3.36
  133.1007 C10H13+ -3.7
  135.08 C9H11O1+ -3.33
  135.1163 C10H15+ -4.03
  145.1006 C11H13+ -4.08
  147.1161 C11H15+ -5.06
  149.0955 C10H13O1+ -4.04
  159.1161 C12H15+ -4.68
  161.1317 C12H17+ -4.94
  163.1109 C11H15O1+ -5.24
  173.1317 C13H17+ -4.6
  175.1473 C13H19+ -4.84
  177.1629 C13H21+ -5.08
  191.1786 C14H23+ -4.46
  201.1629 C15H21+ -4.47
  219.1733 C15H23O1+ -4.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  81.0699 458359.0625 50
  83.0855 308438.28125 33
  93.0699 659201.5625 73
  95.0855 1311560.5 147
  105.0699 616131.3125 68
  107.0855 1800289.75 202
  109.1012 1390322.625 156
  111.0804 469092.1875 52
  119.0855 1306759.125 146
  121.1012 1438377.0 161
  123.1168 420971.15625 46
  125.0961 341652.53125 37
  131.0855 300967.78125 33
  133.1012 1104240.5 123
  135.0804 285540.125 31
  135.1168 847545.1875 94
  145.1012 1226302.625 137
  147.1168 659097.6875 73
  149.0961 471052.71875 52
  159.1168 1646373.625 185
  161.1325 1323390.0 148
  163.1118 513401.59375 57
  173.1325 749918.4375 83
  175.1481 4796436.0 541
  177.1638 1674427.5 188
  191.1795 486393.5 53
  201.1638 3427308.25 386
  219.1744 8849369.0 999
//