ACCESSION: MSBNK-AAFC-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
//