ACCESSION: MSBNK-NaToxAq-NA003082
RECORD_TITLE: Diosgenin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-da48e3ce1b9f9f9a9aa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.03
  73.0645 C4H9O+ 1 73.0648 -4.1
  81.0699 C6H9+ 1 81.0699 0.14
  93.0698 C7H9+ 1 93.0699 -0.57
  95.0853 C7H11+ 1 95.0855 -2.04
  105.07 C8H9+ 1 105.0699 0.72
  107.0853 C8H11+ 1 107.0855 -1.71
  109.1011 C8H13+ 1 109.1012 -0.97
  121.1013 C9H13+ 1 121.1012 1.06
  131.0857 C10H11+ 1 131.0855 1
  133.1011 C10H13+ 1 133.1012 -0.27
  142.0777 C11H10+ 1 142.0777 0.13
  143.0857 C11H11+ 1 143.0855 1.08
  145.1009 C11H13+ 1 145.1012 -1.69
  147.1167 C11H15+ 1 147.1168 -0.96
  157.1011 C12H13+ 1 157.1012 -0.49
  159.1169 C12H15+ 1 159.1168 0.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0698 3786.5 628
  73.0645 1256.1 208
  81.0699 1419.4 235
  93.0698 2773.2 460
  95.0853 1269.9 210
  105.07 2420.9 402
  107.0853 1782.7 296
  109.1011 1774.3 294
  121.1013 1918.9 318
  131.0857 2647.6 439
  133.1011 2931.2 486
  142.0777 2038.3 338
  143.0857 1035.9 172
  145.1009 2030 337
  147.1167 2325.9 386
  157.1011 6015.1 999
  159.1169 5047.7 838
//