ACCESSION: MSBNK-NaToxAq-NA002701
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 15.269 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$SPLASH: splash10-0pb9-1930000000-987c100e34627becafb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.73
  95.0856 C7H11+ 1 95.0855 0.57
  107.0855 C8H11+ 1 107.0855 -0.63
  109.1014 C8H13+ 1 109.1012 1.9
  121.101 C9H13+ 1 121.1012 -1.21
  133.1013 C10H13+ 1 133.1012 1.03
  145.101 C11H13+ 1 145.1012 -1.13
  147.1167 C11H15+ 1 147.1168 -0.82
  157.1012 C12H13+ 1 157.1012 -0.08
  159.1168 C12H15+ 1 159.1168 0.1
  253.1952 C19H25+ 1 253.1951 0.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0698 3413.2 455
  95.0856 1180.7 157
  107.0855 1426.3 190
  109.1014 1964.8 262
  121.101 1487.3 198
  133.1013 2391.9 319
  145.101 2053.8 274
  147.1167 3654.1 487
  157.1012 5990 799
  159.1168 3393.4 453
  253.1952 7480.5 999
//