ACCESSION: MSBNK-AAFC-AC000102
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 30; 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 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$FOCUSED_ION: BASE_PEAK 175.1474
MS$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$SPLASH: splash10-0ky0-1930000000-d2d4ff225774eda64c5e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  81.0703 C6H9+ 5.08
  83.086 C6H11+ 5.54
  85.0651 C5H9O1+ 3.55
  93.07 C7H9+ 1.2
  95.0495 C6H7O1+ 3.72
  95.0857 C7H11+ 1.68
  97.1012 C7H13+ 0.08
  99.0804 C6H11O1+ -0.5
  105.0698 C8H9+ -0.84
  107.0855 C8H11+ -0.37
  109.1011 C8H13+ -0.84
  111.0802 C7H11O1+ -2.25
  117.0694 C9H9+ -4.17
  119.0853 C9H11+ -2.02
  121.1009 C9H13+ -2.41
  123.08 C8H11O1+ -3.66
  123.1165 C9H15+ -2.79
  125.0958 C8H13O1+ -2.41
  131.085 C10H11+ -4.12
  133.1007 C10H13+ -3.7
  135.0801 C9H11O1+ -2.59
  135.1164 C10H15+ -3.29
  137.0956 C9H13O1+ -3.66
  137.1316 C10H17+ -6.53
  145.1006 C11H13+ -4.08
  147.1162 C11H15+ -4.38
  149.0955 C10H13O1+ -4.04
  149.1321 C11H17+ -2.66
  159.1162 C12H15+ -4.05
  161.1318 C12H17+ -4.32
  163.1111 C11H15O1+ -4.01
  173.1318 C13H17+ -4.02
  175.1474 C13H19+ -4.27
  177.1631 C13H21+ -3.95
  191.1787 C14H23+ -3.93
  193.1579 C13H21O1+ -4.19
  201.163 C15H21+ -3.98
  219.1735 C15H23O1+ -3.93
  237.1839 C15H25O2+ -4.32
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.0699 53861.94921875 89
  81.0699 75993.59375 127
  83.0855 33703.4921875 55
  85.0648 28783.888671875 47
  93.0699 94894.4765625 159
  95.0491 19172.18359375 31
  95.0855 301776.21875 508
  97.1012 19086.103515625 31
  99.0804 22497.51953125 37
  105.0699 69311.359375 116
  107.0855 189663.71875 319
  109.1012 211521.78125 356
  111.0804 41887.74609375 69
  117.0699 24426.61328125 40
  119.0855 169392.84375 285
  121.1012 210838.703125 355
  123.0804 30314.3828125 50
  123.1168 81494.9453125 136
  125.0961 24212.736328125 39
  131.0855 47865.08984375 79
  133.1012 101573.6796875 170
  135.0804 34120.21875 56
  135.1168 155293.828125 261
  137.0961 320697.96875 540
  137.1325 19931.775390625 32
  145.1012 170619.46875 287
  147.1168 90830.8984375 152
  149.0961 77132.984375 129
  149.1325 51015.1953125 85
  159.1168 242329.453125 408
  161.1325 138325.96875 232
  163.1118 62344.01953125 104
  173.1325 114745.421875 192
  175.1481 591903.375 999
  177.1638 208243.578125 350
  191.1795 172383.28125 290
  193.1587 23153.59375 38
  201.1638 578893.9375 977
  219.1744 587144.0625 990
  237.1849 407688.46875 687
//