ACCESSION: MSBNK-AAFC-AC000103
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 175.1473
MS$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$SPLASH: splash10-0pxs-2920000000-5ec98aa6c176eb7dd43b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0704 C5H9+ 7.41
  81.0702 C6H9+ 3.85
  83.0859 C6H11+ 4.33
  85.0651 C5H9O1+ 3.55
  91.0542 C7H7+ -0.4
  93.07 C7H9+ 1.2
  95.0491 C6H7O1+ -0.48
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  97.1011 C7H13+ -0.95
  105.0699 C8H9+ 0.11
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  111.0804 C7H11O1+ -0.45
  117.0696 C9H9+ -2.46
  119.0852 C9H11+ -2.86
  121.1008 C9H13+ -3.24
  123.08 C8H11O1+ -3.66
  123.1164 C9H15+ -3.61
  125.0957 C8H13O1+ -3.21
  131.085 C10H11+ -4.12
  133.1006 C10H13+ -4.45
  135.08 C9H11O1+ -3.33
  135.1163 C10H15+ -4.03
  137.0956 C9H13O1+ -3.66
  137.1317 C10H17+ -5.8
  145.1005 C11H13+ -4.77
  147.1162 C11H15+ -4.38
  149.0954 C10H13O1+ -4.71
  149.1317 C11H17+ -5.34
  159.1161 C12H15+ -4.68
  161.1317 C12H17+ -4.94
  163.111 C11H15O1+ -4.62
  173.1318 C13H17+ -4.02
  175.1473 C13H19+ -4.84
  177.1274 C12H17O1+ -0.03
  177.1629 C13H21+ -5.08
  191.1785 C14H23+ -4.98
  201.1628 C15H21+ -4.97
  219.1733 C15H23O1+ -4.85
  237.1837 C15H25O2+ -5.16
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.0498 53589.66015625 39
  67.0542 57710.8046875 42
  69.0699 171832.25 129
  81.0699 194991.484375 146
  83.0855 97069.5 72
  85.0648 65919.2265625 49
  91.0542 49166.02734375 36
  93.0699 286416.53125 216
  95.0491 47452.58203125 35
  95.0855 862593.5625 653
  97.0648 61606.796875 45
  97.1012 46192.12890625 34
  105.0699 176374.015625 132
  107.0855 535119.6875 405
  109.0648 43337.44921875 31
  109.1012 575767.9375 435
  111.0804 97440.3359375 72
  117.0699 66749.7890625 49
  119.0855 533823.625 404
  121.1012 560887.0625 424
  123.0804 75032.8203125 55
  123.1168 204867.578125 154
  125.0961 57445.30859375 42
  131.0855 138570.3125 104
  133.1012 339565.375 256
  135.0804 99215.8203125 74
  135.1168 376202.09375 284
  137.0961 606303.875 459
  137.1325 53770.48828125 39
  145.1012 450482.75 340
  147.1168 218130.578125 164
  149.0961 168739.109375 127
  149.1325 114506.203125 85
  159.1168 595248.625 450
  161.1325 319740.1875 241
  163.1118 145637.453125 109
  173.1325 263436.8125 198
  175.1481 1317587.75 999
  177.1274 46676.45703125 34
  177.1638 467801.59375 354
  191.1795 279173.9375 210
  201.1638 944519.25 715
  219.1744 786935.6875 596
  237.1849 330928.5 250
//