ACCESSION: MSBNK-AAFC-AC000194
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 365.1583
MS$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$SPLASH: splash10-01c0-0379000000-eff5a52ae814d8519164
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  109.0646 C7H9O1+ -1.82
  121.0646 C8H9O1+ -1.64
  125.0595 C7H9O2+ -1.66
  157.1009 C12H13+ -1.86
  171.1165 C13H15+ -2.01
  173.0952 C12H13O1+ -5.21
  175.1109 C12H15O1+ -4.88
  185.0954 C13H13O1+ -3.79
  187.1117 C13H15O1+ -0.29
  197.095 C14H13O1+ -5.59
  199.1111 C14H15O1+ -3.28
  203.1064 C13H15O2+ -1.3
  209.0964 C15H13O1+ 1.43
  215.1059 C14H15O2+ -3.55
  217.1215 C14H17O2+ -3.76
  227.1058 C15H15O2+ -3.8
  233.1161 C14H17O3+ -4.83
  245.1163 C15H17O3+ -3.78
  263.127 C15H19O4+ -2.99
  275.1276 C16H19O4+ -0.68
  281.1374 C15H21O5+ -3.38
  287.1266 C17H19O4+ -4.14
  305.1364 C17H21O5+ -6.39
  323.1479 C17H23O6+ -3.13
  365.1583 C19H25O7+ -3.22
  383.1684 C19H27O8+ -4.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  109.0648 4887.69189453125 45
  121.0648 42520.38671875 402
  125.0597 11800.9873046875 111
  157.1012 4249.0419921875 39
  171.1168 4165.7021484375 38
  173.0961 4613.01708984375 42
  175.1118 5073.4384765625 47
  185.0961 5846.84326171875 54
  187.1118 11237.9296875 105
  197.0961 11143.5615234375 104
  199.1118 20057.150390625 189
  203.1067 14478.0673828125 136
  209.0961 3403.655517578125 31
  215.1067 42948.47265625 406
  217.1223 21591.4375 204
  227.1067 31497.705078125 298
  233.1172 20530.27734375 193
  245.1172 72882.5859375 691
  263.1278 41665.67578125 394
  275.1278 13289.3955078125 125
  281.1384 4100.2822265625 37
  287.1278 5895.2783203125 54
  305.1384 41337.9375 391
  306.1401 5124.69580078125 47
  323.1489 57801.2890625 547
  341.1551 8436.4736328125 79
  365.1595 105285.40625 999
  383.17 94680.453125 898
//