MassBank Record: AC000571



 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) \n

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: 266.15181 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00kb-6390000000-165b0eb8efe3e06270a1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.0657 C6H9O1+ 9.29 107.0864 C8H11+ 8.03 109.0657 C7H9O1+ 8.27 123.0812 C8H11O1+ 6.09 124.0889 C8H12O1+ 5.03 125.0605 C7H9O2+ 6.33 159.1176 C12H15+ 4.75 231.1385 C15H19O2+ 2.3 249.1495 C15H21O3+ 3.89 267.1602 C15H23O4+ 4.15 PK$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 //

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