ACCESSION: MSBNK-AAFC-AC000573
RECORD_TITLE: Sambucinol; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 95.0864
MS$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$SPLASH: splash10-006t-9700000000-9c97a27f98cb9e474872
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0708 C7H9+ 9.8
  95.05 C6H7O1+ 8.98
  95.0864 C7H11+ 9.04
  97.0657 C6H9O1+ 9.29
  105.0706 C8H9+ 6.78
  107.05 C7H7O1+ 7.98
  107.0864 C8H11+ 8.03
  109.0656 C7H9O1+ 7.35
  119.0863 C9H11+ 6.38
  121.1014 C9H13+ 1.72
  123.0811 C8H11O1+ 5.28
  124.089 C8H12O1+ 5.83
  125.0604 C7H9O2+ 5.53
  131.0862 C10H11+ 5.03
  133.1016 C10H13+ 3.07
  135.0811 C9H11O1+ 4.81
  145.1018 C11H13+ 4.19
  157.1019 C12H13+ 4.51
  159.1176 C12H15+ 4.75
  161.0968 C11H13O1+ 4.33
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0554 5867233.0 116
  69.0709 1866052.75 36
  79.0553 9692994.0 193
  81.0709 20062506.0 401
  83.0502 1674491.625 32
  91.0552 4279673.5 84
  93.0699 5057159.5 100
  95.0491 2820103.5 55
  95.0855 49830904.0 999
  97.0648 27742336.0 555
  105.0699 5235448.5 104
  107.0491 1905823.5 37
  107.0855 9953568.0 198
  109.0648 22269244.0 445
  119.0855 5028808.0 99
  121.1012 3326180.0 65
  123.0804 24598544.0 492
  124.0883 15910864.0 318
  125.0597 3886362.0 76
  131.0855 2757513.25 54
  133.1012 2691214.0 53
  135.0804 1904913.125 37
  145.1012 2567351.0 50
  157.1012 2167333.0 42
  159.1168 5894450.5 117
  161.0961 1682926.875 32
//