ACCESSION: MSBNK-AAFC-AC000196
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-006t-1930000000-2b1c0a88fd3643d1ba54
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  93.0701 C7H9+ 2.28
  95.0495 C6H7O1+ 3.72
  97.065 C6H9O1+ 2.08
  105.0699 C8H9+ 0.11
  107.049 C7H7O1+ -1.36
  109.065 C7H9O1+ 1.85
  117.0702 C9H9+ 2.67
  119.0853 C9H11+ -2.02
  121.0645 C8H9O1+ -2.46
  123.0445 C7H7O2+ 3.61
  125.0593 C7H9O2+ -3.26
  131.0849 C10H11+ -4.88
  135.08 C9H11O1+ -3.33
  139.0755 C8H11O2+ 1.01
  143.0852 C11H11+ -2.38
  145.1009 C11H13+ -2.01
  147.0806 C10H11O1+ 1.02
  157.1004 C12H13+ -5.04
  159.0801 C11H11O1+ -2.2
  159.1164 C12H15+ -2.79
  161.0952 C11H13O1+ -5.6
  163.0744 C10H11O2+ -5.89
  169.1001 C13H13+ -6.46
  171.0805 C12H11O1+ 0.29
  171.1165 C13H15+ -2.01
  173.0958 C12H13O1+ -1.74
  175.0754 C11H11O2+ 0.23
  175.1105 C12H15O1+ -7.16
  181.101 C14H13+ -1.06
  185.0959 C13H13O1+ -1.09
  187.1112 C13H15O1+ -2.96
  189.1264 C13H17O1+ -5.32
  191.1058 C12H15O2+ -4.52
  197.095 C14H13O1+ -5.59
  199.1115 C14H15O1+ -1.28
  203.1059 C13H15O2+ -3.76
  209.0961 C15H13O1+ -0.01
  215.1065 C14H15O2+ -0.76
  217.1213 C14H17O2+ -4.68
  227.1061 C15H15O2+ -2.48
  233.1168 C14H17O3+ -1.83
  245.1164 C15H17O3+ -3.37
  263.1267 C15H19O4+ -4.13
  323.1482 C17H23O6+ -2.2
  324.1809 C14H28O8+ 9.37
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  66.1815 2192.399658203125 39
  69.0335 2683.863037109375 48
  70.2179 2404.917236328125 43
  84.0733 2230.25390625 39
  93.0699 11708.9658203125 213
  95.0491 9823.833984375 178
  97.0648 10754.271484375 195
  105.0699 5349.5029296875 96
  107.0491 5520.130859375 100
  109.0648 5422.04931640625 98
  117.0699 2627.67236328125 47
  119.0855 3262.380126953125 58
  121.0648 54652.66796875 999
  123.0441 2566.723388671875 45
  125.0597 10969.3330078125 199
  131.0855 4555.57421875 82
  135.0804 3607.15380859375 65
  139.0754 3503.489990234375 63
  143.0855 10632.0341796875 193
  145.1012 10293.546875 187
  147.0804 3962.229248046875 71
  157.1012 11185.8232421875 203
  159.0804 5429.4873046875 98
  159.1168 6327.40283203125 114
  161.0961 9634.22265625 175
  163.0754 3019.266845703125 54
  169.1012 5878.75390625 106
  171.0804 2610.363037109375 46
  171.1168 9800.94921875 178
  173.0961 19169.28515625 349
  175.0754 2820.537109375 50
  175.1118 4212.12451171875 76
  177.0891 2531.255859375 45
  181.1012 4607.55859375 83
  185.0961 16142.4970703125 294
  187.1118 16603.048828125 302
  189.1274 6015.6552734375 109
  191.1067 10421.7138671875 189
  197.0961 24082.84765625 439
  199.1118 26712.021484375 487
  203.1067 12957.5712890625 236
  209.0961 5339.78125 96
  215.1067 28146.037109375 513
  215.7418 2713.19970703125 48
  217.1223 14477.1337890625 263
  227.1067 21814.3359375 398
  233.1172 6125.3310546875 111
  245.1172 24861.94140625 453
  263.1278 21102.56640625 385
  323.1489 3870.902099609375 69
  324.1779 2709.328125 48
//