MassBank Record: AC000099



 Culmorin; LC-ESI-ITFT; MS2; CE=40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Culmorin CH$NAME: 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 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
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.55 AC$CHROMATOGRAPHY: NAPS_RTI 1040 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-052b-2900000000-241f29237532ff4dbf84 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 51.8645 69.0704 C5H9+ 7.41 81.0704 C6H9+ 6.32 83.0859 C6H11+ 4.33 85.0652 C5H9O1+ 4.73 89.06 C4H9O2+ 3.28 93.07 C7H9+ 1.2 95.0858 C7H11+ 2.73 105.0703 C8H9+ 3.92 107.0855 C8H11+ -0.37 109.1013 C8H13+ 0.99 111.0804 C7H11O1+ -0.45 119.0855 C9H11+ -0.34 121.1011 C9H13+ -0.76 123.1172 C9H15+ 2.89 133.1011 C10H13+ -0.69 135.1165 C10H15+ -2.55 137.1318 C10H17+ -5.08 147.1169 C11H15+ 0.38 149.1325 C11H17+ 0.03 151.1117 C10H15O1+ -0.36 163.1476 C12H19+ -3.36 177.1634 C13H21+ -2.26 183.1908 185.7233 198.1845 203.1791 C15H23+ -1.73 221.1891 C15H25O1+ -4.13 PK$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 //