ACCESSION: MSBNK-AAFC-AC000197
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 121.0644
MS$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$SPLASH: splash10-006t-1920000000-8d1b849c406c1fa62357
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0547 C6H7+ 5.87
  91.0542 C7H7+ -0.4
  93.0703 C7H9+ 4.43
  95.0494 C6H7O1+ 2.67
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0493 C7H7O1+ 1.44
  109.0648 C7H9O1+ 0.02
  119.0854 C9H11+ -1.18
  121.0644 C8H9O1+ -3.29
  123.0438 C7H7O2+ -2.08
  125.0594 C7H9O2+ -2.46
  133.0644 C9H9O1+ -2.99
  143.0854 C11H11+ -0.98
  145.1008 C11H13+ -2.7
  147.0796 C10H11O1+ -5.78
  149.0597 C9H9O2+ -0.05
  156.0927 C12H12+ -4.27
  157.1004 C12H13+ -5.04
  159.08 C11H11O1+ -2.83
  159.1168 C12H15+ -0.28
  161.0953 C11H13O1+ -4.98
  163.0753 C10H11O2+ -0.37
  169.1009 C13H13+ -1.73
  171.0794 C12H11O1+ -6.14
  171.116 C13H15+ -4.93
  173.0958 C12H13O1+ -1.74
  175.111 C12H15O1+ -4.31
  181.1008 C14H13+ -2.16
  185.0957 C13H13O1+ -2.17
  187.1113 C13H15O1+ -2.43
  189.1265 C13H17O1+ -4.79
  191.1049 C12H15O2+ -9.23
  197.0952 C14H13O1+ -4.58
  199.111 C14H15O1+ -3.79
  203.1055 C13H15O2+ -5.73
  209.0956 C15H13O1+ -2.4
  215.1057 C14H15O2+ -4.48
  217.121 C14H17O2+ -6.06
  227.1067 C15H15O2+ 0.16
  245.1164 C15H17O3+ -3.37
  263.1267 C15H19O4+ -4.13
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0091 1952.841796875 41
  50.2367 2031.585693359375 43
  53.7868 2168.3720703125 46
  57.4392 2228.955078125 47
  59.5561 2155.6181640625 46
  69.0342 3119.033203125 67
  72.115 2224.66748046875 47
  77.683 2231.99267578125 47
  79.0542 5229.0576171875 113
  91.0542 2918.939453125 63
  93.0699 8677.76171875 189
  95.0491 6213.005859375 135
  97.0648 12532.4345703125 273
  105.0699 3224.548095703125 69
  106.3345 2589.31787109375 55
  107.0491 5615.0859375 122
  109.0648 5655.41015625 123
  115.5105 2496.109130859375 53
  119.0855 4658.37451171875 101
  121.0648 45606.73046875 999
  123.0441 2639.63720703125 56
  125.0597 14754.0693359375 322
  133.0648 2788.119140625 60
  137.443 3085.9140625 66
  143.0855 11732.025390625 256
  145.1012 11427.9677734375 249
  147.0804 5882.90966796875 127
  149.0597 3244.639404296875 70
  156.0934 3574.65869140625 77
  157.1012 11032.078125 240
  159.0804 6176.9541015625 134
  159.1168 11524.439453125 251
  161.0961 4298.85888671875 93
  162.2567 2345.95751953125 50
  163.0754 3529.91845703125 76
  169.1012 11382.1015625 248
  171.0804 6001.2978515625 130
  171.1168 5247.50732421875 114
  173.0961 20509.92578125 448
  173.5608 2590.163818359375 55
  175.1118 5807.80810546875 126
  181.1012 3562.625732421875 77
  185.0961 12288.060546875 268
  187.1118 22611.3046875 494
  189.1274 3893.300048828125 84
  191.1067 3247.080322265625 70
  197.0961 20969.779296875 458
  199.1118 20337.515625 444
  203.1067 5744.4990234375 124
  209.0961 4087.246826171875 88
  215.1067 21726.94921875 475
  217.1223 10411.8193359375 227
  227.1067 11096.6533203125 242
  245.1172 17433.107421875 381
  263.1278 10552.517578125 230
  301.3207 2558.07421875 55
  338.4549 3166.17041015625 68
//