MassBank Record: AC000059



 Altenuene; LC-ESI-ITFT; MS2; CE=45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 commercial standard

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
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.94 AC$CHROMATOGRAPHY: NAPS_RTI 708 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0r2a-0490000000-047eca3f9160fea8f87a 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 //