ACCESSION: MSBNK-AAFC-AC000109
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 175.1474
MS$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$SPLASH: splash10-0ar0-2910000000-f19a6a3c2d2d700c541f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0704 C5H9+ 7.41
  71.0496 C4H7O1+ 6.39
  79.0546 C6H7+ 4.6
  81.0703 C6H9+ 5.08
  83.0495 C5H7O1+ 4.26
  83.0859 C6H11+ 4.33
  85.0651 C5H9O1+ 3.55
  91.0544 C7H7+ 1.8
  93.07 C7H9+ 1.2
  95.0857 C7H11+ 1.68
  97.0649 C6H9O1+ 1.05
  99.0805 C6H11O1+ 0.5
  105.0699 C8H9+ 0.11
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  111.0803 C7H11O1+ -1.35
  117.0697 C9H9+ -1.61
  119.0853 C9H11+ -2.02
  121.0647 C8H9O1+ -0.81
  121.1009 C9H13+ -2.41
  123.0802 C8H11O1+ -2.03
  123.1165 C9H15+ -2.79
  125.0958 C8H13O1+ -2.41
  131.0851 C10H11+ -3.36
  133.1007 C10H13+ -3.7
  135.08 C9H11O1+ -3.33
  135.1163 C10H15+ -4.03
  137.0956 C9H13O1+ -3.66
  137.132 C10H17+ -3.62
  145.1006 C11H13+ -4.08
  147.1162 C11H15+ -4.38
  149.0955 C10H13O1+ -4.04
  149.1318 C11H17+ -4.67
  159.1162 C12H15+ -4.05
  161.1318 C12H17+ -4.32
  163.1108 C11H15O1+ -5.85
  173.1318 C13H17+ -4.02
  175.1474 C13H19+ -4.27
  177.1275 C12H17O1+ 0.53
  177.163 C13H21+ -4.52
  191.1786 C14H23+ -4.46
  201.1629 C15H21+ -4.47
  219.1734 C15H23O1+ -4.39
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.0542 196249.09375 65
  69.0699 426756.875 144
  71.0491 103556.90625 34
  79.0542 149705.40625 50
  81.0699 540751.0 183
  83.0491 136451.78125 45
  83.0855 331876.59375 112
  85.0648 238829.484375 80
  91.0542 230426.765625 77
  93.0699 735451.375 249
  95.0855 1338638.25 455
  97.0648 203005.953125 68
  99.0804 131746.859375 43
  105.0699 778643.0 264
  107.0855 1896279.625 645
  109.0648 204900.421875 68
  109.1012 1166651.375 397
  111.0804 401046.71875 135
  117.0699 173322.65625 58
  119.0855 1647369.75 561
  121.0648 101225.828125 33
  121.1012 1485102.125 505
  123.0804 213919.3125 71
  123.1168 388399.0 131
  125.0961 220565.46875 74
  131.0855 355463.78125 120
  133.1012 1322030.0 450
  135.0804 224142.65625 75
  135.1168 740067.125 251
  137.0961 141136.3125 47
  137.1325 182093.0625 61
  145.1012 1105527.875 376
  147.1168 572332.875 194
  149.0961 307784.03125 104
  149.1325 145773.515625 48
  159.1168 1472986.125 501
  161.1325 946962.25 322
  163.1118 302763.59375 102
  173.1325 673476.375 228
  175.1481 2931262.5 999
  177.1274 138576.84375 46
  177.1638 864182.9375 293
  191.1795 192214.734375 64
  201.1638 1521301.0 517
  219.1744 2398878.75 817
//