ACCESSION: MSBNK-AAFC-AC000104
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 40; 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 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$FOCUSED_ION: BASE_PEAK 175.1472
MS$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$SPLASH: splash10-0a6s-2910000000-bcb4b0663bf0b7fbb6ed
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.0703 C5H9+ 5.96
  79.0545 C6H7+ 3.34
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  85.065 C5H9O1+ 2.37
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  97.1011 C7H13+ -0.95
  99.0805 C6H11O1+ 0.5
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  109.101 C8H13+ -1.76
  111.0803 C7H11O1+ -1.35
  117.0696 C9H9+ -2.46
  119.0852 C9H11+ -2.86
  121.1008 C9H13+ -3.24
  123.0802 C8H11O1+ -2.03
  123.1164 C9H15+ -3.61
  125.0959 C8H13O1+ -1.61
  131.085 C10H11+ -4.12
  133.1006 C10H13+ -4.45
  135.08 C9H11O1+ -3.33
  135.1162 C10H15+ -4.77
  137.0955 C9H13O1+ -4.39
  137.1319 C10H17+ -4.35
  145.1005 C11H13+ -4.77
  147.1161 C11H15+ -5.06
  149.0954 C10H13O1+ -4.71
  149.1317 C11H17+ -5.34
  159.116 C12H15+ -5.3
  161.1316 C12H17+ -5.56
  163.1109 C11H15O1+ -5.24
  173.1316 C13H17+ -5.18
  175.1472 C13H19+ -5.41
  177.1629 C13H21+ -5.08
  191.1785 C14H23+ -4.98
  201.1628 C15H21+ -4.97
  219.1733 C15H23O1+ -4.85
  237.1836 C15H25O2+ -5.58
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  59.0498 64254.6640625 43
  67.0542 115816.6015625 78
  69.0699 320921.59375 219
  79.0542 59640.26171875 40
  81.0699 311358.03125 213
  83.0855 173628.015625 118
  85.0648 100964.203125 68
  91.0542 86056.3359375 58
  93.0699 463903.71875 318
  95.0491 68044.359375 45
  95.0855 1219297.875 838
  97.0648 88010.203125 59
  97.1012 67598.1875 45
  99.0804 50461.359375 33
  105.0699 303227.8125 207
  107.0855 821366.4375 564
  109.0648 65162.546875 43
  109.1012 794622.5625 546
  111.0804 143386.703125 97
  117.0699 108313.0546875 73
  119.0855 791413.125 543
  121.1012 868457.375 596
  123.0804 84819.625 57
  123.1168 266863.125 182
  125.0961 47424.6796875 31
  131.0855 227752.796875 155
  133.1012 501543.90625 344
  135.0804 132200.171875 90
  135.1168 475106.0625 326
  137.0961 615515.5625 422
  137.1325 60647.36328125 40
  145.1012 616133.1875 423
  147.1168 261743.734375 179
  149.0961 208927.28125 142
  149.1325 142720.453125 97
  159.1168 773395.5625 531
  161.1325 348787.53125 239
  163.1118 149193.53125 101
  173.1325 357667.6875 245
  175.1481 1452351.125 999
  177.1638 436434.5 299
  191.1795 245153.84375 167
  201.1638 788298.5 541
  219.1744 561030.125 385
  237.1849 144554.390625 98
//