ACCESSION: MSBNK-AAFC-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, 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$FOCUSED_ION: BASE_PEAK 105.0698
MS$FOCUSED_ION: PRECURSOR_M/Z 405.1514
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-3900100000-daaffc370b2c22023bf9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  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
  91.0544 C7H7+ 1.8
  93.0703 C7H9+ 4.43
  95.0494 C6H7O1+ 2.67
  97.0654 C6H9O1+ 6.2
  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
  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
  184.0878 C13H12O1+ -2.59
  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
//