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MassBank Record: MSBNK-AAFC-AC000101

5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000101
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 237.1839
MS$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$SPLASH: splash10-00kr-0590000000-9ccdcede27c6538bb9d5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0856 C7H11+ 0.63
  107.0855 C8H11+ -0.37
  109.1011 C8H13+ -0.84
  119.0852 C9H11+ -2.86
  121.1009 C9H13+ -2.41
  133.1003 C10H13+ -6.7
  135.1163 C10H15+ -4.03
  137.0956 C9H13O1+ -3.66
  145.1006 C11H13+ -4.08
  147.1164 C11H15+ -3.02
  159.1161 C12H15+ -4.68
  161.1318 C12H17+ -4.32
  163.1109 C11H15O1+ -5.24
  173.1316 C13H17+ -5.18
  175.1474 C13H19+ -4.27
  177.1631 C13H21+ -3.95
  191.1786 C14H23+ -4.46
  201.163 C15H21+ -3.98
  219.1735 C15H23O1+ -3.93
  237.1839 C15H25O2+ -4.32
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  95.0855 81537.875 103
  107.0855 47283.375 59
  109.1012 60261.4140625 76
  119.0855 46158.79296875 58
  121.1012 52793.171875 66
  133.1012 29307.087890625 36
  135.1168 38962.4453125 48
  137.0961 120122.5625 152
  145.1012 47356.05078125 59
  147.1168 35366.1875 44
  159.1168 78344.0078125 99
  161.1325 49724.17578125 62
  163.1118 27096.44921875 33
  173.1325 43059.15625 54
  175.1481 198992.328125 253
  177.1638 91728.4765625 116
  191.1795 89539.84375 113
  201.1638 304924.6875 388
  219.1744 528093.25 674
  237.1849 782178.5 999
//

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