ACCESSION: MSBNK-AAFC-AC000099
RECORD_TITLE: Culmorin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 107.0855
MS$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$SPLASH: splash10-052b-2900000000-e245ee22b2aa685f7e6d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  81.0704 C6H9+ 6.32
  83.0859 C6H11+ 4.33
  85.0652 C5H9O1+ 4.73
  89.06 C4H9O2+ 3.28
  93.07 C7H9+ 1.2
  95.0858 C7H11+ 2.73
  105.0703 C8H9+ 3.92
  107.0855 C8H11+ -0.37
  109.1013 C8H13+ 0.99
  111.0804 C7H11O1+ -0.45
  119.0855 C9H11+ -0.34
  121.1011 C9H13+ -0.76
  123.1172 C9H15+ 2.89
  133.1011 C10H13+ -0.69
  135.1165 C10H15+ -2.55
  137.1318 C10H17+ -5.08
  147.1169 C11H15+ 0.38
  149.1325 C11H17+ 0.03
  151.1117 C10H15O1+ -0.36
  163.1476 C12H19+ -3.36
  177.1634 C13H21+ -2.26
  203.1791 C15H23+ -1.73
  221.1891 C15H25O1+ -4.13
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.8645 1653.3609619140625 77
  69.0699 3437.386962890625 161
  81.0699 8905.9091796875 420
  83.0855 3399.732177734375 159
  85.0648 2512.440673828125 117
  89.0597 3554.8251953125 167
  93.0699 4653.4375 219
  95.0855 12397.783203125 585
  105.0699 2378.802001953125 111
  107.0855 21124.18359375 999
  109.1012 9490.5498046875 448
  111.0804 1957.36962890625 91
  119.0855 5043.90966796875 237
  121.1012 13317.6513671875 629
  123.1168 3332.957763671875 156
  133.1012 4053.046875 190
  135.1168 2938.83203125 138
  137.1325 3619.27587890625 170
  147.1168 8990.2197265625 424
  149.1325 3086.59912109375 145
  151.1118 2633.97216796875 123
  163.1481 12866.447265625 608
  177.1638 16538.8046875 781
  183.1908 2062.02880859375 96
  185.7233 2003.9676513671875 93
  198.1845 18790.21484375 888
  203.1795 3551.378662109375 167
  221.19 5042.1865234375 237
//