ACCESSION: MSBNK-NaToxAq-NA003079
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2260

CH$NAME: Diosgenin
CH$NAME: (1S,2S,4S,5`R,6R,7S,8R,9S,12S,13R,16S)-5`,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2`-oxane]-16-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₄₂O₃
CH$EXACT_MASS: 414.3134
CH$SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
CH$IUPAC: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
CH$LINK: CAS 512-04-9
CH$LINK: CHEBI 4629
CH$LINK: KEGG C08898
CH$LINK: LIPIDMAPS LMST01080037
CH$LINK: PUBCHEM CID:99474
CH$LINK: INCHIKEY WQLVFSAGQJTQCK-VKROHFNGSA-N
CH$LINK: CHEMSPIDER 89870
CH$LINK: COMPTOX DTXSID00895074

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.254 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 415.3207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0a4i-1910000000-997321a5c973d1c9d7f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.7
  81.0701 C6H9+ 1 81.0699 2.78
  93.0698 C7H9+ 1 93.0699 -0.66
  95.0856 C7H11+ 1 95.0855 0.37
  105.0697 C8H9+ 1 105.0699 -1.75
  107.0857 C8H11+ 1 107.0855 1.43
  109.1011 C8H13+ 1 109.1012 -1.04
  119.0855 C9H11+ 1 119.0855 -0.28
  121.1011 C9H13+ 1 121.1012 -0.83
  131.0854 C10H11+ 1 131.0855 -1.09
  133.1012 C10H13+ 1 133.1012 0.42
  143.0855 C11H11+ 1 143.0855 -0.31
  145.1013 C11H13+ 1 145.1012 0.52
  147.1169 C11H15+ 1 147.1168 0.39
  157.1011 C12H13+ 1 157.1012 -0.2
  159.117 C12H15+ 1 159.1168 1.04
  175.1119 C12H15O+ 1 175.1117 0.99
  197.1324 C15H17+ 1 197.1325 -0.57
  253.1951 C19H25+ 1 253.1951 -0.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0698 4629.2 429
  81.0701 1184.8 110
  93.0698 2188.8 203
  95.0856 1348.4 125
  105.0697 1419.7 131
  107.0857 2870.2 266
  109.1011 3795.2 352
  119.0855 1382 128
  121.1011 3981.4 369
  131.0854 1729.5 160
  133.1012 5292.3 491
  143.0855 1464.1 135
  145.1013 3166.4 294
  147.1169 5016.8 465
  157.1011 10756 999
  159.117 5487.6 509
  175.1119 2201.5 204
  197.1324 1280 118
  253.1951 7052.1 654
//