MassBank Record: AC000103



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000103
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: 5-hydroxy culmorin CH$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: C15H24O2 CH$EXACT_MASS: 236.17764 CH$SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@]2(C)C(O)[C@@H]13 CH$IUPAC: 1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1 CH$LINK INCHIKEY: XFKGEQRMYJCXFK-YTAGIEBCSA-N CH$LINK: CAS 139680-63-0 CH$LINK: CHEMSPIDER 58828268
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.63 AC$CHROMATOGRAPHY: NAPS_RTI 539 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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0pxs-2920000000-96a38be420dc9cd2adfa PK$ANNOTATION: m/z tentative_formula mass error(ppm) 59.0498 67.0547 C5H7+ 6.92 69.0704 C5H9+ 7.41 81.0702 C6H9+ 3.85 83.0859 C6H11+ 4.33 85.0651 C5H9O1+ 3.55 91.0542 C7H7+ -0.4 93.07 C7H9+ 1.2 95.0491 C6H7O1+ -0.48 95.0856 C7H11+ 0.63 97.0648 C6H9O1+ 0.02 97.1011 C7H13+ -0.95 105.0699 C8H9+ 0.11 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0804 C7H11O1+ -0.45 117.0696 C9H9+ -2.46 119.0852 C9H11+ -2.86 121.1008 C9H13+ -3.24 123.08 C8H11O1+ -3.66 123.1164 C9H15+ -3.61 125.0957 C8H13O1+ -3.21 131.085 C10H11+ -4.12 133.1006 C10H13+ -4.45 135.08 C9H11O1+ -3.33 135.1163 C10H15+ -4.03 137.0956 C9H13O1+ -3.66 137.1317 C10H17+ -5.8 145.1005 C11H13+ -4.77 147.1162 C11H15+ -4.38 149.0954 C10H13O1+ -4.71 149.1317 C11H17+ -5.34 159.1161 C12H15+ -4.68 161.1317 C12H17+ -4.94 163.111 C11H15O1+ -4.62 173.1318 C13H17+ -4.02 175.1473 C13H19+ -4.84 177.1274 C12H17O1+ -0.03 177.1629 C13H21+ -5.08 191.1785 C14H23+ -4.98 201.1628 C15H21+ -4.97 219.1733 C15H23O1+ -4.85 237.1837 C15H25O2+ -5.16 PK$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 //