MassBank Record: AC000107



 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000107
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 219.1733 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: splash10-0690-1940000000-286a56dfa5c514c68094 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0702 C6H9+ 3.85 83.0859 C6H11+ 4.33 93.07 C7H9+ 1.2 95.0856 C7H11+ 0.63 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.1011 C8H13+ -0.84 111.0803 C7H11O1+ -1.35 119.0852 C9H11+ -2.86 121.1008 C9H13+ -3.24 123.1165 C9H15+ -2.79 125.0956 C8H13O1+ -4.01 131.0851 C10H11+ -3.36 133.1007 C10H13+ -3.7 135.08 C9H11O1+ -3.33 135.1163 C10H15+ -4.03 145.1006 C11H13+ -4.08 147.1161 C11H15+ -5.06 149.0955 C10H13O1+ -4.04 159.1161 C12H15+ -4.68 161.1317 C12H17+ -4.94 163.1109 C11H15O1+ -5.24 173.1317 C13H17+ -4.6 175.1473 C13H19+ -4.84 177.1629 C13H21+ -5.08 191.1786 C14H23+ -4.46 201.1629 C15H21+ -4.47 219.1733 C15H23O1+ -4.85 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 81.0699 458359.0625 50 83.0855 308438.28125 33 93.0699 659201.5625 73 95.0855 1311560.5 147 105.0699 616131.3125 68 107.0855 1800289.75 202 109.1012 1390322.625 156 111.0804 469092.1875 52 119.0855 1306759.125 146 121.1012 1438377.0 161 123.1168 420971.15625 46 125.0961 341652.53125 37 131.0855 300967.78125 33 133.1012 1104240.5 123 135.0804 285540.125 31 135.1168 847545.1875 94 145.1012 1226302.625 137 147.1168 659097.6875 73 149.0961 471052.71875 52 159.1168 1646373.625 185 161.1325 1323390.0 148 163.1118 513401.59375 57 173.1325 749918.4375 83 175.1481 4796436.0 541 177.1638 1674427.5 188 191.1795 486393.5 53 201.1638 3427308.25 386 219.1744 8849369.0 999 //

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