ACCESSION: MSBNK-AAFC-AC000059
RECORD_TITLE: Altenuene; LC-ESI-ITFT; MS2; CE: 45; 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 Reference Standard (Level 1)

CH$NAME: Altenuene
CH$NAME: (2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₁₆O₆
CH$EXACT_MASS: 292.09468
CH$SMILES: C[C@]12C[C@@H]([C@H](C=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O)O
CH$IUPAC: InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1
CH$LINK: INCHIKEY MMHTXEATDNFMMY-WBIUFABUSA-N
CH$LINK: CAS 29752-43-0
CH$LINK: PUBCHEM CID:34687
CH$LINK: CHEMSPIDER 31922
CH$LINK: KNAPSACK C00038416
CH$LINK: COMPTOX DTXSID60891799

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 45(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$CHROMATOGRAPHY: RETENTION_TIME 2.88
AC$CHROMATOGRAPHY: NAPS_RTI 794
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 257.0796
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1014
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$SPLASH: splash10-0r2a-0490000000-15751a3f9e3f3c59eb48
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  141.0692 C11H9+ -4.88
  152.0612 C12H8+ -5.67
  153.0693 C12H9+ -3.84
  157.0641 C11H9O1+ -4.44
  169.064 C12H9O1+ -4.72
  170.0719 C12H10O1+ -4.26
  171.0432 C11H7O2+ -5.0
  171.0795 C12H11O1+ -5.55
  173.0954 C12H13O1+ -4.06
  180.056 C13H8O1+ -5.4
  181.0638 C13H9O1+ -5.51
  183.0796 C13H11O1+ -4.64
  186.0666 C12H10O2+ -5.02
  187.0745 C12H11O2+ -4.6
  188.0822 C12H12O2+ -5.24
  191.1058 C12H15O2+ -4.52
  195.0797 C14H11O1+ -3.84
  196.051 C13H8O2+ -4.5
  197.0588 C13H9O2+ -4.61
  198.0667 C13H10O2+ -4.21
  201.0901 C13H13O2+ -4.54
  203.0695 C12H11O3+ -3.79
  203.1055 C13H15O2+ -5.73
  211.0744 C14H11O2+ -4.55
  213.09 C14H13O2+ -4.75
  214.0615 C13H10O3+ -4.41
  215.0692 C13H11O3+ -4.98
  224.046 C14H8O3+ -3.53
  225.0536 C14H9O3+ -4.52
  229.0849 C14H13O3+ -4.46
  231.1006 C14H15O3+ -4.21
  239.0691 C15H11O3+ -4.89
  242.0562 C14H10O4+ -4.77
  243.064 C14H11O4+ -4.85
  257.0796 C15H13O4+ -4.79
  275.0896 C15H15O5+ -6.52
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  69.0335 615082.875 62
  141.0699 478441.15625 48
  152.0621 340459.59375 34
  153.0699 373951.125 37
  157.0648 447960.25 45
  169.0648 2728634.25 282
  170.0726 393756.84375 39
  171.0441 376154.1875 38
  171.0804 680537.8125 69
  173.0961 468265.875 47
  180.057 412346.1875 41
  181.0648 625595.6875 64
  183.0804 1097078.75 113
  186.0675 568216.5 58
  187.0754 867125.5 89
  188.0832 569088.75 58
  191.1067 1028378.3125 105
  195.0804 606102.375 62
  196.0519 495569.15625 50
  197.0597 2727636.25 282
  198.0675 2566264.25 265
  201.091 5365831.5 556
  203.0703 430271.53125 43
  203.1067 378474.0625 38
  211.0754 4786398.5 496
  213.091 1350589.25 139
  214.0624 1486563.25 153
  215.0703 1127730.125 116
  224.0468 366293.4375 37
  225.0546 1229349.5 126
  229.0859 6326107.0 656
  231.1016 571282.6875 58
  239.0703 4743404.5 492
  242.0574 1277430.25 131
  243.0652 417907.21875 42
  257.0808 9616684.0 999
  275.0914 362516.15625 36
//