ACCESSION: MSBNK-AAFC-AC000195
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 245.1162
MS$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$SPLASH: splash10-00r2-0983000000-1e60dc850f1bdb9f09e8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0487 C6H7O1+ -4.69
  97.065 C6H9O1+ 2.08
  105.0697 C8H9+ -1.79
  107.0496 C7H7O1+ 4.24
  109.0648 C7H9O1+ 0.02
  121.0645 C8H9O1+ -2.46
  125.0595 C7H9O2+ -1.66
  131.0851 C10H11+ -3.36
  137.0592 C8H9O2+ -3.71
  145.101 C11H13+ -1.32
  157.1004 C12H13+ -5.04
  159.0796 C11H11O1+ -5.34
  159.1161 C12H15+ -4.68
  163.0748 C10H11O2+ -3.43
  171.1161 C13H15+ -4.35
  173.0951 C12H13O1+ -5.79
  175.1116 C12H15O1+ -0.88
  179.1083 C11H15O2+ 9.13
  181.1006 C14H13+ -3.27
  185.0958 C13H13O1+ -1.63
  187.1108 C13H15O1+ -5.1
  189.127 C13H17O1+ -2.15
  191.1062 C12H15O2+ -2.43
  197.0955 C14H13O1+ -3.05
  199.1109 C14H15O1+ -4.29
  203.1056 C13H15O2+ -5.24
  205.1211 C13H17O2+ -5.93
  209.0952 C15H13O1+ -4.31
  215.1059 C14H15O2+ -3.55
  217.121 C14H17O2+ -6.06
  227.106 C15H15O2+ -2.92
  233.1169 C14H17O3+ -1.4
  235.1325 C14H19O3+ -1.61
  245.1162 C15H17O3+ -4.19
  245.1389 C12H21O5+ 2.24
  263.127 C15H19O4+ -2.99
  275.1267 C16H19O4+ -3.95
  281.1362 C15H21O5+ -7.65
  287.1273 C17H19O4+ -1.7
  305.1373 C17H21O5+ -3.44
  323.1483 C17H23O6+ -1.89
  365.1576 C19H25O7+ -5.13
  383.1703 C19H27O8+ 0.69
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  75.9574 2175.517822265625 33
  83.6886 2464.81640625 38
  87.9703 2286.845947265625 35
  95.0491 3493.42919921875 54
  97.0648 4996.8603515625 78
  105.0699 2940.10986328125 45
  107.0491 3034.60302734375 47
  109.0648 6007.19775390625 94
  115.2079 3082.249267578125 48
  121.0648 51674.6875 821
  125.0597 17441.314453125 276
  131.0855 3681.33544921875 57
  137.0597 4137.66162109375 64
  145.1012 4358.791015625 68
  157.1012 6221.38818359375 97
  159.0804 5358.18994140625 84
  159.1168 3460.69580078125 54
  163.0754 3494.17724609375 54
  171.1168 10952.306640625 173
  173.0961 23330.09375 370
  175.1118 5910.18505859375 93
  179.1067 2574.451171875 39
  181.1012 3778.470458984375 59
  185.0961 16975.03125 269
  187.1118 23514.69921875 373
  189.1274 3610.06005859375 56
  191.1067 5545.0537109375 87
  197.0961 22230.5703125 352
  199.1118 30102.48046875 477
  203.1067 11144.197265625 176
  205.1223 2585.2177734375 40
  209.0961 4748.2802734375 74
  215.1067 45819.91796875 727
  217.1223 22279.900390625 353
  227.1067 41197.0 654
  233.1172 16969.015625 268
  235.1329 4177.9853515625 65
  245.1172 62864.3359375 999
  245.1383 4502.59521484375 70
  263.1278 29067.62109375 461
  275.1278 3876.34814453125 60
  280.265 3118.248046875 48
  281.1384 4510.693359375 70
  287.1278 3981.907958984375 62
  305.1384 26750.6484375 424
  306.1417 2959.8984375 46
  323.1489 21178.912109375 335
  365.1595 31921.193359375 506
  383.17 17184.423828125 272
//