ACCESSION: MSBNK-Antwerp_Univ-METOX_N108627_9CB7
RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1086

CH$NAME: Pregnanetriol
CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₆O₃
CH$EXACT_MASS: 336.2664
CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS 1098-45-9
CH$LINK: CHEBI 34464
CH$LINK: KEGG C14680
CH$LINK: PUBCHEM CID:101967
CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N
CH$LINK: CHEMSPIDER 92121

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1638
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2592
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16615
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 3.5.2.1

PK$SPLASH: splash10-000i-2029000000-0249d7c9d619c13b2ea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0216 C3H4O2- 1 72.0217 -0.97
  73.0281 C3H5O2- 1 73.0295 -19.14
  234.0344 C15H6O3- 1 234.0322 9.22
  289.2217 C19H29O2- 1 289.2173 15.09
  291.2326 C19H31O2- 1 291.233 -1.2
  301.2122 C20H29O2- 1 301.2173 -17.08
  305.2469 C20H33O2- 1 305.2486 -5.48
  335.259 C21H35O3- 1 335.2592 -0.61
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0216 126.2 97
  73.0281 220.9 170
  234.0344 60.7 46
  289.2217 82.1 63
  291.2326 314 242
  301.2122 44.9 34
  305.2469 76.2 58
  335.259 1292 999
//