MassBank Record: AC000195



 Neosolaniol; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000195
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Neosolaniol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H26O8 CH$EXACT_MASS: 382.16276 CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1 CH$LINK INCHIKEY: TVZHDVCTOCZDNE-WVJYZQHISA-N CH$LINK: CAS 36519-25-2 CH$LINK: PUBCHEM CID:13818797 CH$LINK: CHEMSPIDER 24703851 CH$LINK: KNAPSACK C00012613
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 2.9 AC$CHROMATOGRAPHY: NAPS_RTI 686 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 245.1162 MS$FOCUSED_ION: PRECURSOR_M/Z 383.1695 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-00r2-0983000000-f05b8573956d4146cc10 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 75.9574 83.6886 87.9703 95.0487 C6H7O1+ -4.69 97.065 C6H9O1+ 2.08 105.0697 C8H9+ -1.79 107.0496 C7H7O1+ 4.24 109.0648 C7H9O1+ 0.02 115.2079 121.0645 C8H9O1+ -2.46 125.0595 C7H9O2+ -1.66 131.0851 C10H11+ -3.36 137.0592 C8H9O2+ -3.71 145.101 C11H13+ -1.32 157.1004 C12H13+ -5.04 159.0796 C11H11O1+ -5.34 159.1161 C12H15+ -4.68 163.0748 C10H11O2+ -3.43 171.1161 C13H15+ -4.35 173.0951 C12H13O1+ -5.79 175.1116 C12H15O1+ -0.88 179.1083 C11H15O2+ 9.13 181.1006 C14H13+ -3.27 185.0958 C13H13O1+ -1.63 187.1108 C13H15O1+ -5.1 189.127 C13H17O1+ -2.15 191.1062 C12H15O2+ -2.43 197.0955 C14H13O1+ -3.05 199.1109 C14H15O1+ -4.29 203.1056 C13H15O2+ -5.24 205.1211 C13H17O2+ -5.93 209.0952 C15H13O1+ -4.31 215.1059 C14H15O2+ -3.55 217.121 C14H17O2+ -6.06 227.106 C15H15O2+ -2.92 233.1169 C14H17O3+ -1.4 235.1325 C14H19O3+ -1.61 245.1162 C15H17O3+ -4.19 245.1389 C12H21O5+ 2.24 263.127 C15H19O4+ -2.99 275.1267 C16H19O4+ -3.95 280.265 281.1362 C15H21O5+ -7.65 287.1273 C17H19O4+ -1.7 305.1373 C17H21O5+ -3.44 306.1417 323.1483 C17H23O6+ -1.89 365.1576 C19H25O7+ -5.13 383.1703 C19H27O8+ 0.69 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 75.9574 2175.517822265625 33 83.6886 2464.81640625 38 87.9703 2286.845947265625 35 95.0491 3493.42919921875 54 97.0648 4996.8603515625 78 105.0699 2940.10986328125 45 107.0491 3034.60302734375 47 109.0648 6007.19775390625 94 115.2079 3082.249267578125 48 121.0648 51674.6875 821 125.0597 17441.314453125 276 131.0855 3681.33544921875 57 137.0597 4137.66162109375 64 145.1012 4358.791015625 68 157.1012 6221.38818359375 97 159.0804 5358.18994140625 84 159.1168 3460.69580078125 54 163.0754 3494.17724609375 54 171.1168 10952.306640625 173 173.0961 23330.09375 370 175.1118 5910.18505859375 93 179.1067 2574.451171875 39 181.1012 3778.470458984375 59 185.0961 16975.03125 269 187.1118 23514.69921875 373 189.1274 3610.06005859375 56 191.1067 5545.0537109375 87 197.0961 22230.5703125 352 199.1118 30102.48046875 477 203.1067 11144.197265625 176 205.1223 2585.2177734375 40 209.0961 4748.2802734375 74 215.1067 45819.91796875 727 217.1223 22279.900390625 353 227.1067 41197.0 654 233.1172 16969.015625 268 235.1329 4177.9853515625 65 245.1172 62864.3359375 999 245.1383 4502.59521484375 70 263.1278 29067.62109375 461 275.1278 3876.34814453125 60 280.265 3118.248046875 48 281.1384 4510.693359375 70 287.1278 3981.907958984375 62 305.1384 26750.6484375 424 306.1417 2959.8984375 46 323.1489 21178.912109375 335 365.1595 31921.193359375 506 383.17 17184.423828125 272 //