ACCESSION: MSBNK-AAFC-AC000095
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 221.189
MS$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$SPLASH: splash10-00di-0980000000-5c50ced6acc78b4abf72
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0701 C6H9+ 2.62
  95.0857 C7H11+ 1.68
  107.0854 C8H11+ -1.31
  121.1011 C9H13+ -0.76
  133.101 C10H13+ -1.44
  137.132 C10H17+ -3.62
  147.1165 C11H15+ -2.34
  149.132 C11H17+ -3.33
  161.1311 C12H17+ -8.66
  163.1473 C12H19+ -5.2
  177.1631 C13H21+ -3.95
  203.1787 C15H23+ -3.7
  221.189 C15H25O1+ -4.58
  239.1996 C15H27O2+ -4.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0699 3353.638916015625 37
  95.0855 9114.361328125 103
  107.0855 8753.0361328125 99
  121.1012 8031.64697265625 91
  133.1012 3750.649658203125 42
  137.1325 3399.5634765625 38
  147.1168 4505.31396484375 50
  149.1325 12053.4267578125 137
  161.1325 7849.00830078125 89
  163.1481 32389.666015625 371
  177.1638 31976.314453125 366
  198.1839 20772.541015625 237
  203.1795 24687.927734375 282
  221.19 86988.046875 999
  239.2006 18336.408203125 209
//