ACCESSION: MSBNK-AAFC-AC000108
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 35; 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 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$FOCUSED_ION: BASE_PEAK 219.1734
MS$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$SPLASH: splash10-0690-1920000000-67c76cd7ac1d42e9c605
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  83.0859 C6H11+ 4.33
  85.065 C5H9O1+ 2.37
  91.0544 C7H7+ 1.8
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  97.0649 C6H9O1+ 1.05
  105.0698 C8H9+ -0.84
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  111.0803 C7H11O1+ -1.35
  119.0852 C9H11+ -2.86
  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
  133.1006 C10H13+ -4.45
  135.0801 C9H11O1+ -2.59
  135.1163 C10H15+ -4.03
  137.0954 C9H13O1+ -5.12
  137.1319 C10H17+ -4.35
  145.1006 C11H13+ -4.08
  147.1162 C11H15+ -4.38
  149.0955 C10H13O1+ -4.04
  149.1319 C11H17+ -4.0
  159.1161 C12H15+ -4.68
  161.1317 C12H17+ -4.94
  163.111 C11H15O1+ -4.62
  173.1317 C13H17+ -4.6
  175.1474 C13H19+ -4.27
  177.1276 C12H17O1+ 1.1
  177.163 C13H21+ -4.52
  191.1785 C14H23+ -4.98
  201.1629 C15H21+ -4.47
  219.1734 C15H23O1+ -4.39
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0699 241954.484375 72
  81.0699 309624.28125 93
  83.0491 113637.8828125 33
  83.0855 223150.890625 66
  85.0648 166243.234375 49
  91.0542 110798.5078125 32
  93.0699 481680.4375 145
  95.0855 907862.125 275
  97.0648 159078.578125 47
  105.0699 475490.46875 143
  107.0855 1274295.25 386
  109.0648 135722.828125 40
  109.1012 940745.3125 284
  111.0804 262227.71875 78
  119.0855 903238.5625 273
  121.1012 942159.75 285
  123.0804 142212.578125 42
  123.1168 288235.1875 86
  125.0961 189642.359375 56
  131.0855 198349.765625 59
  133.1012 812317.5625 245
  135.0804 161965.625 48
  135.1168 611102.9375 184
  137.0961 121406.4609375 35
  137.1325 186568.4375 55
  145.1012 909927.875 275
  147.1168 475049.125 143
  149.0961 246577.6875 73
  149.1325 127812.8046875 37
  159.1168 1085211.5 328
  161.1325 804545.9375 243
  163.1118 238716.34375 71
  173.1325 482305.75 145
  175.1481 2549528.25 774
  177.1274 112101.765625 33
  177.1638 863584.3125 261
  191.1795 234742.546875 70
  201.1638 1644283.5 498
  219.1744 3289352.5 999
//