ACCESSION: MSBNK-AAFC-AC000198
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 121.0645
MS$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$SPLASH: splash10-05fr-1900000000-5b3f339e0ae78d8258b1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0546 C5H7+ 5.43
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  91.0543 C7H7+ 0.7
  93.0699 C7H9+ 0.13
  95.0492 C6H7O1+ 0.57
  97.0648 C6H9O1+ 0.02
  105.0701 C8H9+ 2.02
  107.0498 C7H7O1+ 6.11
  109.0647 C7H9O1+ -0.9
  119.0852 C9H11+ -2.86
  121.0645 C8H9O1+ -2.46
  123.0439 C7H7O2+ -1.27
  123.0804 C8H11O1+ -0.41
  125.0595 C7H9O2+ -1.66
  128.0615 C10H8+ -4.39
  131.085 C10H11+ -4.12
  133.0647 C9H9O1+ -0.74
  133.1011 C10H13+ -0.69
  135.0796 C9H11O1+ -6.29
  141.0694 C11H9+ -3.46
  142.0773 C11H10+ -2.91
  143.0853 C11H11+ -1.68
  145.064 C10H9O1+ -5.5
  145.1008 C11H13+ -2.7
  147.0805 C10H11O1+ 0.34
  156.0928 C12H12+ -3.63
  157.1009 C12H13+ -1.86
  158.0721 C11H10O1+ -3.31
  159.08 C11H11O1+ -2.83
  159.1164 C12H15+ -2.79
  169.1006 C13H13+ -3.5
  171.1169 C13H15+ 0.33
  173.0957 C12H13O1+ -2.32
  175.1118 C12H15O1+ 0.26
  184.0879 C13H12O1+ -2.04
  185.096 C13H13O1+ -0.55
  187.111 C13H15O1+ -4.03
  197.0953 C14H13O1+ -4.07
  199.1116 C14H15O1+ -0.77
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  60.8855 2110.836669921875 47
  66.3954 2263.5400390625 50
  67.0542 3974.595703125 89
  79.0542 5367.31005859375 121
  81.0699 3368.890869140625 75
  91.0542 3230.598876953125 72
  93.0699 10807.470703125 245
  95.0491 9899.9052734375 224
  97.0648 11593.8427734375 263
  105.0699 15126.1982421875 343
  107.0491 4305.986328125 97
  109.0648 11359.412109375 257
  119.0855 6433.728515625 145
  121.0648 43889.37890625 999
  123.0441 3768.095458984375 84
  123.0804 3755.87646484375 84
  125.0597 4364.8994140625 98
  128.0621 6201.84033203125 140
  131.0855 10339.4404296875 234
  133.0648 4594.94482421875 103
  133.1012 3140.492431640625 70
  135.0804 2705.4111328125 60
  141.0699 2828.279541015625 63
  142.0777 4813.97509765625 108
  143.0855 15232.76171875 346
  145.0648 3943.198974609375 88
  145.1012 14891.51171875 338
  147.0804 3556.6591796875 80
  156.0934 4834.16259765625 109
  157.1012 12322.9951171875 279
  158.0726 5271.3271484375 119
  159.0804 10070.08984375 228
  159.1168 6058.2998046875 137
  169.1012 5235.10791015625 118
  171.1168 3497.249267578125 78
  173.0961 12167.78515625 276
  175.1118 5354.54150390625 121
  184.0883 4697.46044921875 106
  185.0961 3653.236083984375 82
  187.1118 5558.21142578125 125
  197.0961 4306.7470703125 97
  199.1118 3388.569580078125 76
  216.4486 2909.41943359375 65
  240.8241 3130.948486328125 70
//