MassBank Record: AC000572

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Sambucinol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000572
RECORD_TITLE: Sambucinol; LC-ESI-ITFT; MS2; CE: 40; 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: 266.15181000000001176886144094169139862060546875
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$LINK: CAS 90044-33-0
CH$LINK: CHEMSPIDER 10212194
CH$LINK: INCHIKEY GFLMBFRNOPTZDK-CMBQYIQPSA-N
CH$LINK: KNAPSACK C00012622
CH$LINK: PUBCHEM CID:5459101

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 811
AC$CHROMATOGRAPHY: RETENTION_TIME 2.91
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 95.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0002-9720000000-1e77f143db7d8336b2ca
PK$ANNOTATION: 91.0551 C7H7+ 9.49
  171.1168 C13H15+ -0.26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.0552 4457256.5 65
  81.0709 21197902.0 314
  91.0542 2488038.75 35
  93.0699 2892888.5 41
  95.0865 67287664.0 999
  97.0648 31368430.0 465
  107.0855 9114760.0 134
  109.0648 14600022.0 215
  119.0855 2767016.75 40
  121.1012 2844103.25 41
  123.0804 34745032.0 515
  124.0883 14591542.0 215
  125.0597 6268628.0 92
  135.0804 4026844.25 58
  145.1012 2522943.5 36
  159.1168 9104538.0 134
  171.1168 2590679.75 37
  185.1325 3002774.25 43
  231.138 3043247.0 44
  249.1485 11964506.0 176
  267.1591 19873814.0 294
//