MassBank Record: AC000104



 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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