ACCESSION: MSBNK-NaToxAq-NA003081
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-eb3f91df9c4b8567ca81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.59
  73.0651 C4H9O+ 1 73.0648 3.73
  81.0699 C6H9+ 1 81.0699 0.52
  93.0699 C7H9+ 1 93.0699 0.41
  95.0857 C7H11+ 1 95.0855 1.41
  105.0699 C8H9+ 1 105.0699 0.65
  107.0855 C8H11+ 1 107.0855 0
  109.1013 C8H13+ 1 109.1012 0.78
  119.0857 C9H11+ 1 119.0855 1.13
  121.101 C9H13+ 1 121.1012 -1.39
  131.0856 C10H11+ 1 131.0855 0.54
  133.1011 C10H13+ 1 133.1012 -0.62
  142.0779 C11H10+ 1 142.0777 1.2
  143.0862 C11H11+ 1 143.0855 4.38
  145.101 C11H13+ 1 145.1012 -1.48
  147.1167 C11H15+ 1 147.1168 -0.54
  157.101 C12H13+ 1 157.1012 -1.17
  159.1169 C12H15+ 1 159.1168 0.76
  171.1166 C13H15+ 1 171.1168 -1.46
  197.1323 C15H17+ 1 197.1325 -0.96
  253.1947 C19H25+ 1 253.1951 -1.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.0698 5111.1 547
  73.0651 1136.4 121
  81.0699 2098.3 224
  93.0699 4007.6 428
  95.0857 2806.3 300
  105.0699 2283.1 244
  107.0855 3752.3 401
  109.1013 3068 328
  119.0857 1822.6 195
  121.101 3714.1 397
  131.0856 3727.2 398
  133.1011 5152.1 551
  142.0779 2194.4 234
  143.0862 1235.2 132
  145.101 2729.5 292
  147.1167 3958 423
  157.101 9333.2 999
  159.1169 6157.5 659
  171.1166 1950.3 208
  197.1323 1746.1 186
  253.1947 2517.3 269
//