ACCESSION: MSBNK-AAFC-AC000097
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.53
AC$CHROMATOGRAPHY: NAPS_RTI 1147
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 177.1632
MS$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$SPLASH: splash10-0092-2920000000-00dfc55249fa07909fed
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0706 C6H9+ 8.78
  85.0654 C5H9O1+ 7.08
  89.06 C4H9O2+ 3.28
  93.0703 C7H9+ 4.43
  95.0858 C7H11+ 2.73
  107.0859 C8H11+ 3.36
  109.1015 C8H13+ 2.82
  119.0853 C9H11+ -2.02
  121.101 C9H13+ -1.59
  123.1166 C9H15+ -1.98
  133.1016 C10H13+ 3.07
  135.1167 C10H15+ -1.07
  137.1325 C10H17+ 0.03
  147.1167 C11H15+ -0.98
  149.1321 C11H17+ -2.66
  161.1328 C12H17+ 1.89
  163.1474 C12H19+ -4.58
  177.1632 C13H21+ -3.39
  203.1794 C15H23+ -0.26
  221.1895 C15H25O1+ -2.32
  239.2005 C15H27O2+ -0.32
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  75.5172 1802.6387939453125 45
  81.0699 8933.935546875 230
  81.6253 1920.9892578125 48
  84.7028 1749.68359375 44
  85.0648 2857.057373046875 73
  85.2078 2045.1519775390625 52
  89.0597 3614.544921875 92
  93.0699 7931.04736328125 204
  95.0855 16163.42578125 418
  107.0855 13018.345703125 337
  109.1012 12589.8603515625 325
  119.0855 3279.1240234375 84
  121.1012 15981.080078125 414
  123.1168 4104.19677734375 105
  133.1012 2653.6513671875 67
  133.8586 1993.985595703125 50
  135.1168 7873.88720703125 203
  137.1325 2862.32373046875 73
  147.1168 4664.5693359375 120
  148.4439 1887.086181640625 48
  149.1325 14333.9853515625 371
  161.1325 3255.154296875 83
  163.1481 22124.728515625 573
  177.1638 38508.58984375 999
  198.1842 21037.95703125 545
  203.1795 9057.6279296875 234
  221.19 31856.31640625 826
  239.2006 2755.325927734375 70
//