ACCESSION: MSBNK-NaToxAq-NA003445
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0536-6900000000-86864467273246ea4460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.1
  69.0699 C5H9+ 1 69.0699 -0.24
  79.0544 C6H7+ 1 79.0542 2.74
  81.0701 C6H9+ 1 81.0699 2.39
  91.0541 C7H7+ 1 91.0542 -0.96
  93.07 C7H9+ 1 93.0699 1.81
  95.0855 C7H11+ 1 95.0855 -0.25
  105.0698 C8H9+ 1 105.0699 -0.89
  107.0854 C8H11+ 1 107.0855 -0.79
  117.0699 C9H9+ 1 117.0699 0.45
  119.0854 C9H11+ 1 119.0855 -0.69
  129.0697 C10H9+ 1 129.0699 -1.47
  131.0855 C10H11+ 1 131.0855 -0.04
  133.1016 C10H13+ 1 133.1012 2.95
  142.0777 C11H10+ 1 142.0777 0.05
  143.0859 C11H11+ 1 143.0855 2.28
  155.0856 C12H11+ 1 155.0855 0.23
  157.1015 C12H13+ 1 157.1012 1.86
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0542 1613.1 367
  69.0699 3977 907
  79.0544 2305.9 525
  81.0701 1824.7 416
  91.0541 3047.1 695
  93.07 3705.3 845
  95.0855 2695.4 614
  105.0698 3488.8 795
  107.0854 1944.9 443
  117.0699 1799.4 410
  119.0854 1222.9 278
  129.0697 1879.6 428
  131.0855 3192.7 728
  133.1016 2409.4 549
  142.0777 3029 690
  143.0859 1016.1 231
  155.0856 1436.8 327
  157.1015 4379.7 999
//