ACCESSION: MSBNK-AAFC-AC000096
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 20; 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, 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$NAME: Culmorin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₆O₂
CH$EXACT_MASS: 238.1933
CH$SMILES: C[C@@]12CCCC([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C
CH$IUPAC: InChI=1S/C15H26O2/c1-13(2)6-5-7-14(3)10-9(16)8-15(14,4)12(17)11(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12?,14-,15-/m1/s1
CH$LINK: INCHIKEY VWMGBHVRRNKOAE-PDMNRUCYSA-N
CH$LINK: CAS 18374-83-9
CH$LINK: PUBCHEM CID:115285
CH$LINK: CHEMSPIDER 327532
CH$LINK: KNAPSACK C00021971
CH$LINK: COMPTOX DTXSID10891805

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$CHROMATOGRAPHY: RETENTION_TIME 3.53
AC$CHROMATOGRAPHY: NAPS_RTI 1147
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 221.1892
MS$FOCUSED_ION: PRECURSOR_M/Z 239.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-00di-1890000000-1c6523a352c21ddbd5c5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0703 C6H9+ 5.08
  89.0599 C4H9O2+ 2.16
  95.0857 C7H11+ 1.68
  107.0859 C8H11+ 3.36
  109.1013 C8H13+ 0.99
  121.1012 C9H13+ 0.07
  123.1165 C9H15+ -2.79
  149.1318 C11H17+ -4.67
  163.1473 C12H19+ -5.2
  177.1632 C13H21+ -3.39
  203.1788 C15H23+ -3.21
  221.1892 C15H25O1+ -3.68
  239.1992 C15H27O2+ -5.75
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0699 3181.936767578125 35
  89.0597 8999.107421875 103
  95.0855 8701.9970703125 100
  107.0855 3518.152099609375 39
  109.1012 4166.85400390625 47
  121.1012 3191.97021484375 36
  123.1168 3667.314453125 41
  133.0857 2847.57421875 32
  149.1325 8668.4208984375 99
  163.1481 30107.716796875 348
  177.1638 35454.05859375 410
  198.1847 19289.328125 223
  203.1795 18319.48046875 211
  221.19 86070.1796875 999
  239.2006 18112.521484375 209
//