ACCESSION: MSBNK-HBM4EU-HB004050
RECORD_TITLE: a Zearalanol; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2000

CH$NAME: a Zearalanol
CH$NAME: Ralgro
CH$NAME: 8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆O₅
CH$EXACT_MASS: 322.1780
CH$SMILES: CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
CH$IUPAC: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3
CH$LINK: CAS 26538-44-3
CH$LINK: PUBCHEM CID:22283
CH$LINK: INCHIKEY DWTTZBARDOXEAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20916

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.421 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 323.1853
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11853700.02588
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 3.2.0

PK$SPLASH: splash10-0a4i-0229000000-f8e2855306e6384b02dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0438 C7H7O2+ 1 123.0441 -2.46
  163.075 C10H11O2+ 1 163.0754 -2.2
  167.0335 C8H7O4+ 1 167.0339 -2.46
  177.0909 C11H13O2+ 1 177.091 -0.84
  191.1067 C12H15O2+ 1 191.1067 0.13
  207.0644 C11H11O4+ 1 207.0652 -4
  259.1693 C17H23O2+ 1 259.1693 0.2
  269.1527 C18H21O2+ 1 269.1536 -3.45
  277.1793 C17H25O3+ 1 277.1798 -1.84
  287.1633 C18H23O3+ 1 287.1642 -3.19
  305.174 C18H25O4+ 1 305.1747 -2.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.0438 3877.9 17
  163.075 11806.4 54
  167.0335 18384.8 85
  177.0909 12316.6 57
  191.1067 4580.8 21
  207.0644 2920.4 13
  259.1693 5002.9 23
  269.1527 4245.8 19
  277.1793 10846.9 50
  287.1633 32734.1 151
  305.174 215284.8 999
//