MassBank Record: AC000573



 Sambucinol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000573
RECORD_TITLE: Sambucinol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Sambucinol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H22O4 CH$EXACT_MASS: 266.15181 CH$SMILES: CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C CH$IUPAC: InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1 CH$LINK: INCHIKEY GFLMBFRNOPTZDK-CMBQYIQPSA-N CH$LINK: CAS 90044-33-0 CH$LINK: PUBCHEM CID:5459101 CH$LINK: CHEMSPIDER 10212194 CH$LINK: KNAPSACK C00012622
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.91 AC$CHROMATOGRAPHY: NAPS_RTI 811 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 95.0864 MS$FOCUSED_ION: PRECURSOR_M/Z 267.1585 MS$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: splash10-006t-9700000000-9c97a27f98cb9e474872 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0708 C7H9+ 9.8 95.05 C6H7O1+ 8.98 95.0864 C7H11+ 9.04 97.0657 C6H9O1+ 9.29 105.0706 C8H9+ 6.78 107.05 C7H7O1+ 7.98 107.0864 C8H11+ 8.03 109.0656 C7H9O1+ 7.35 119.0863 C9H11+ 6.38 121.1014 C9H13+ 1.72 123.0811 C8H11O1+ 5.28 124.089 C8H12O1+ 5.83 125.0604 C7H9O2+ 5.53 131.0862 C10H11+ 5.03 133.1016 C10H13+ 3.07 135.0811 C9H11O1+ 4.81 145.1018 C11H13+ 4.19 157.1019 C12H13+ 4.51 159.1176 C12H15+ 4.75 161.0968 C11H13O1+ 4.33 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 67.0554 5867233.0 116 69.0709 1866052.75 36 79.0553 9692994.0 193 81.0709 20062506.0 401 83.0502 1674491.625 32 91.0552 4279673.5 84 93.0699 5057159.5 100 95.0491 2820103.5 55 95.0855 49830904.0 999 97.0648 27742336.0 555 105.0699 5235448.5 104 107.0491 1905823.5 37 107.0855 9953568.0 198 109.0648 22269244.0 445 119.0855 5028808.0 99 121.1012 3326180.0 65 123.0804 24598544.0 492 124.0883 15910864.0 318 125.0597 3886362.0 76 131.0855 2757513.25 54 133.1012 2691214.0 53 135.0804 1904913.125 37 145.1012 2567351.0 50 157.1012 2167333.0 42 159.1168 5894450.5 117 161.0961 1682926.875 32 //

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