MassBank Record: AC000194



 Neosolaniol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000194
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 10; 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, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 2.84 AC$CHROMATOGRAPHY: NAPS_RTI 772 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 365.1583 MS$FOCUSED_ION: PRECURSOR_M/Z 383.1695 MS$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: splash10-01c0-0379000000-eff5a52ae814d8519164 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 109.0646 C7H9O1+ -1.82 121.0646 C8H9O1+ -1.64 125.0595 C7H9O2+ -1.66 157.1009 C12H13+ -1.86 171.1165 C13H15+ -2.01 173.0952 C12H13O1+ -5.21 175.1109 C12H15O1+ -4.88 185.0954 C13H13O1+ -3.79 187.1117 C13H15O1+ -0.29 197.095 C14H13O1+ -5.59 199.1111 C14H15O1+ -3.28 203.1064 C13H15O2+ -1.3 209.0964 C15H13O1+ 1.43 215.1059 C14H15O2+ -3.55 217.1215 C14H17O2+ -3.76 227.1058 C15H15O2+ -3.8 233.1161 C14H17O3+ -4.83 245.1163 C15H17O3+ -3.78 263.127 C15H19O4+ -2.99 275.1276 C16H19O4+ -0.68 281.1374 C15H21O5+ -3.38 287.1266 C17H19O4+ -4.14 305.1364 C17H21O5+ -6.39 323.1479 C17H23O6+ -3.13 365.1583 C19H25O7+ -3.22 383.1684 C19H27O8+ -4.27 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 109.0648 4887.69189453125 45 121.0648 42520.38671875 402 125.0597 11800.9873046875 111 157.1012 4249.0419921875 39 171.1168 4165.7021484375 38 173.0961 4613.01708984375 42 175.1118 5073.4384765625 47 185.0961 5846.84326171875 54 187.1118 11237.9296875 105 197.0961 11143.5615234375 104 199.1118 20057.150390625 189 203.1067 14478.0673828125 136 209.0961 3403.655517578125 31 215.1067 42948.47265625 406 217.1223 21591.4375 204 227.1067 31497.705078125 298 233.1172 20530.27734375 193 245.1172 72882.5859375 691 263.1278 41665.67578125 394 275.1278 13289.3955078125 125 281.1384 4100.2822265625 37 287.1278 5895.2783203125 54 305.1384 41337.9375 391 306.1401 5124.69580078125 47 323.1489 57801.2890625 547 341.1551 8436.4736328125 79 365.1595 105285.40625 999 383.17 94680.453125 898 //

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