MassBank Record: AC000571

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Sambucinol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: AC000571
RECORD_TITLE: Sambucinol; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 267.1602
MS$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$SPLASH: splash10-00kb-6390000000-165b0eb8efe3e06270a1
PK$ANNOTATION: 97.0657 C6H9O1+ 9.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0709 11933554.0 147
  95.0865 54315460.0 676
  97.0648 17889114.0 222
  107.0855 3844960.75 46
  109.0648 9605349.0 118
  123.0804 17758102.0 220
  124.0883 5669884.0 69
  125.0597 4127887.0 50
  159.1168 5329365.0 65
  231.138 4272649.0 52
  249.1485 24562410.0 305
  267.1591 80211968.0 999
//