ACCESSION: MSBNK-Antwerp_Univ-METOX_N108628_B8BB
RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1578
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2329
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2592
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14195
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$SPLASH: splash10-000l-0095000000-9cb41e5bebb0749d46e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.2765 C6H35- 1 107.2744 19.25
  242.1106 C19H14- 1 242.1101 1.92
  253.2123 C16H29O2- 1 253.2173 -19.65
  287.2029 C19H27O2- 1 287.2017 4.23
  289.2205 C19H29O2- 1 289.2173 10.91
  291.231 C19H31O2- 1 291.233 -6.7
  299.197 C20H27O2- 1 299.2017 -15.65
  301.2101 C20H29O2- 1 301.2173 -23.86
  319.2295 C20H31O3- 1 319.2279 5.24
  320.2344 C20H32O3- 1 320.2357 -3.99
  335.2584 C21H35O3- 1 335.2592 -2.25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.2765 33.1 58
  242.1106 83.2 148
  253.2123 108.4 193
  287.2029 73 130
  289.2205 360.7 642
  291.231 560.8 999
  299.197 101.2 180
  301.2101 156.6 278
  319.2295 209.7 373
  320.2344 107.8 192
  335.2584 297 528
//