MassBank Record: AC000102



 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000102
RECORD_TITLE: 5-hydroxy culmorin; LC-ESI-ITFT; MS2; CE=30; 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 30 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$FOCUSED_ION: BASE_PEAK 175.1474 MS$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: splash10-0ky0-1930000000-bd3624e8540c51bfcb52 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 //