ACCESSION: MSBNK-AAFC-AC000098
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 198.185
MS$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$SPLASH: splash10-05bb-2910000000-31e8534971f85696f51c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0703 C5H9+ 5.96
  81.0704 C6H9+ 6.32
  83.0863 C6H11+ 9.15
  89.0602 C4H9O2+ 5.52
  93.0702 C7H9+ 3.35
  95.0857 C7H11+ 1.68
  97.0649 C6H9O1+ 1.05
  105.0697 C8H9+ -1.79
  107.0858 C8H11+ 2.43
  109.1012 C8H13+ 0.07
  119.0853 C9H11+ -2.02
  121.1009 C9H13+ -2.41
  123.1165 C9H15+ -2.79
  133.101 C10H13+ -1.44
  135.1164 C10H15+ -3.29
  137.132 C10H17+ -3.62
  147.1165 C11H15+ -2.34
  149.1324 C11H17+ -0.64
  161.1319 C12H17+ -3.7
  163.1478 C12H19+ -2.13
  165.127 C11H17O1+ -2.46
  177.1633 C13H21+ -2.82
  203.1793 C15H23+ -0.75
  221.1891 C15H25O1+ -4.13
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.6799 1834.18212890625 78
  61.7134 1977.683349609375 84
  69.0699 3748.50048828125 161
  81.0699 7817.2958984375 337
  81.4435 1777.9339599609375 75
  83.0855 2851.905029296875 122
  83.3228 2315.645751953125 99
  89.0597 3864.020751953125 166
  93.0699 3976.315673828125 171
  95.0855 13086.416015625 565
  97.0648 2623.694580078125 112
  105.0699 2363.935546875 101
  107.0855 17510.583984375 756
  109.1012 10822.794921875 467
  119.0855 3004.283447265625 128
  121.1012 19545.3125 844
  123.1168 4432.51611328125 190
  133.1012 2457.29443359375 105
  135.1168 4160.45556640625 178
  137.1325 2295.33203125 98
  147.1168 7885.39892578125 340
  149.1325 9194.958984375 396
  161.1325 3443.420654296875 147
  163.1481 18706.6875 808
  165.1274 3422.396728515625 147
  177.1638 22861.76953125 988
  190.7228 1740.208740234375 74
  198.185 23114.798828125 999
  203.1795 8780.734375 378
  221.19 15997.1298828125 691
//