ACCESSION: MSBNK-NaToxAq-NA003080
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0a4j-2900000000-f0f258f118cb09e63da0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.15
  73.0648 C4H9O+ 1 73.0648 0.07
  79.0542 C6H7+ 1 79.0542 -0.27
  81.07 C6H9+ 1 81.0699 1.18
  93.07 C7H9+ 1 93.0699 1.39
  95.0857 C7H11+ 1 95.0855 1.57
  105.0698 C8H9+ 1 105.0699 -0.59
  107.0856 C8H11+ 1 107.0855 0.29
  109.1013 C8H13+ 1 109.1012 1.2
  119.0855 C9H11+ 1 119.0855 -0.09
  121.1012 C9H13+ 1 121.1012 0.56
  131.0854 C10H11+ 1 131.0855 -1.21
  133.1013 C10H13+ 1 133.1012 0.65
  143.0857 C11H11+ 1 143.0855 1.4
  145.1014 C11H13+ 1 145.1012 1.57
  147.1171 C11H15+ 1 147.1168 1.53
  157.1013 C12H13+ 1 157.1012 0.58
  159.117 C12H15+ 1 159.1168 1.14
  171.1168 C13H15+ 1 171.1168 -0.13
  175.1115 C12H15O+ 1 175.1117 -1.54
  197.132 C15H17+ 1 197.1325 -2.35
  253.1955 C19H25+ 1 253.1951 1.65
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0699 5676.6 471
  73.0648 1730 143
  79.0542 1250 103
  81.07 1663.8 138
  93.07 2808.5 233
  95.0857 3004.2 249
  105.0698 1970.2 163
  107.0856 2530.5 210
  109.1013 3422.3 284
  119.0855 1459 121
  121.1012 4432.2 368
  131.0854 2962.6 246
  133.1013 5262.9 437
  143.0857 1313.2 109
  145.1014 3949.6 328
  147.1171 6109.5 507
  157.1013 12028.1 999
  159.117 7691.4 638
  171.1168 2511.9 208
  175.1115 2006.1 166
  197.132 1522.7 126
  253.1955 5490.3 455
//