ACCESSION: MSBNK-NaToxAq-NA003083
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-9f4f28f40d96589c4785
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 1.29
  79.0543 C6H7+ 1 79.0542 0.79
  81.0701 C6H9+ 1 81.0699 2.5
  93.0697 C7H9+ 1 93.0699 -1.89
  95.0859 C7H11+ 1 95.0855 3.5
  105.07 C8H9+ 1 105.0699 1.15
  107.0857 C8H11+ 1 107.0855 1.93
  131.085 C10H11+ 1 131.0855 -4.24
  133.1013 C10H13+ 1 133.1012 0.65
  142.0772 C11H10+ 1 142.0777 -3.74
  143.0857 C11H11+ 1 143.0855 0.86
  145.1008 C11H13+ 1 145.1012 -2.53
  147.117 C11H15+ 1 147.1168 1.01
  157.1011 C12H13+ 1 157.1012 -0.78
  159.1166 C12H15+ 1 159.1168 -1.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.07 2526.4 653
  79.0543 1080.8 279
  81.0701 1243.2 321
  93.0697 2212.1 572
  95.0859 1508.1 390
  105.07 3057.8 791
  107.0857 1710.5 442
  131.085 1572.4 406
  133.1013 3027.1 783
  142.0772 1399.5 362
  143.0857 1500.6 388
  145.1008 2047.9 529
  147.117 1660.8 429
  157.1011 3860.1 999
  159.1166 2728.9 706
//