ACCESSION: MSBNK-AAFC-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: 266.15181
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 40(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$FOCUSED_ION: BASE_PEAK 95.0865
MS$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$SPLASH: splash10-0002-9720000000-1e77f143db7d8336b2ca
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0551 C7H7+ 9.49
  93.0708 C7H9+ 9.8
  97.0657 C6H9O1+ 9.29
  107.0864 C8H11+ 8.03
  109.0657 C7H9O1+ 8.27
  119.0862 C9H11+ 5.54
  121.1017 C9H13+ 4.19
  123.0811 C8H11O1+ 5.28
  124.0889 C8H12O1+ 5.03
  125.0606 C7H9O2+ 7.13
  135.081 C9H11O1+ 4.07
  145.1017 C11H13+ 3.5
  159.1174 C12H15+ 3.49
  171.1168 C13H15+ -0.26
  185.1327 C14H17+ 1.1
  231.1393 C15H19O2+ 5.76
  249.1495 C15H21O3+ 3.89
  267.1601 C15H23O4+ 3.77
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
//