MassBank Record: AC000203



 Neosolaniol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000203
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 105.0698 MS$FOCUSED_ION: PRECURSOR_M/Z 405.1514 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a4i-3900100000-788ced539b01ae658ee4 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 50.8377 55.9765 59.5508 67.0549 C5H7+ 9.9 79.0547 C6H7+ 5.87 81.0703 C6H9+ 5.08 83.0108 C2H4O2Na1+ 5.45 83.0493 C5H7O1+ 1.85 83.1251 91.0544 C7H7+ 1.8 93.0703 C7H9+ 4.43 95.0494 C6H7O1+ 2.67 97.0654 C6H9O1+ 6.2 102.2863 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.065 C7H9O1+ 1.85 111.0438 C6H7O2+ -2.31 117.0699 C9H9+ 0.1 119.0854 C9H11+ -1.18 121.0645 C8H9O1+ -2.46 123.0806 C8H11O1+ 1.22 129.0685 C8H10Na1+ 7.87 129.5635 131.0846 C10H11+ -7.17 135.0802 C9H11O1+ -1.85 143.0853 C11H11+ -1.68 147.08 C10H11O1+ -3.06 156.0931 C12H12+ -1.7 157.0999 C10H14Na1+ 7.08 158.0716 C11H10O1+ -6.48 159.0798 C11H11O1+ -4.09 159.1158 C12H15+ -6.56 163.0752 C10H11O2+ -0.98 172.0877 C12H12O1+ -3.35 176.5998 184.0878 C13H12O1+ -2.59 362.9449 397.5394 405.1507 C19H26O8Na1+ -3.16 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 50.8377 9559.623046875 74 55.9765 9015.4794921875 70 59.5508 8542.23046875 66 67.0542 14901.2529296875 116 79.0542 21097.859375 165 81.0699 15720.6923828125 123 83.0103 23248.822265625 182 83.0491 13112.5341796875 102 83.1251 9456.2373046875 73 91.0542 20768.58203125 162 93.0699 22918.61328125 179 95.0491 48947.671875 385 97.0648 10653.7099609375 83 102.2863 11133.5673828125 86 105.0699 126670.3828125 999 107.0855 25815.724609375 202 109.0648 13928.390625 108 111.0441 13832.876953125 108 117.0699 13458.6904296875 105 119.0855 57923.5234375 456 121.0648 20107.263671875 157 123.0804 16235.73046875 127 129.0675 18070.541015625 141 129.5635 13843.88671875 108 131.0855 21123.76953125 165 135.0804 56693.5703125 446 143.0855 17115.0078125 134 147.0804 17534.73046875 137 156.0934 14205.0830078125 111 157.0988 11267.0888671875 87 158.0726 10062.8349609375 78 159.0804 13113.71875 102 159.1168 12091.4140625 94 163.0754 11782.17578125 92 172.0883 16238.3232421875 127 176.5998 11504.9248046875 89 184.0883 10871.478515625 84 362.9449 11533.587890625 90 397.5394 11359.8310546875 88 405.152 100573.8359375 792 //