ACCESSION: MSBNK-HBM4EU-HB003545
RECORD_TITLE: a Zearalanol; LC-ESI-ITFT; MS2; CE: 30%; 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 20

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 20.382 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$FOCUSED_ION: BASE_PEAK 323.185
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9550691.638184
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$SPLASH: splash10-044s-0900000000-f8928f1cc206231ea10a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0438 C7H7O2+ 1 123.0441 -1.96
  149.0592 C9H9O2+ 1 149.0597 -3.71
  163.075 C10H11O2+ 1 163.0754 -2.42
  167.0333 C8H7O4+ 1 167.0339 -3.8
  177.054 C10H9O3+ 1 177.0546 -3.45
  177.0912 C11H13O2+ 1 177.091 1.33
  189.0906 C12H13O2+ 1 189.091 -2.38
  207.1006 C12H15O3+ 1 207.1016 -4.49
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.0438 20770.8 977
  149.0592 16256.4 764
  163.075 21229.6 999
  167.0333 11472.8 539
  177.054 3861.3 181
  177.0912 6659.3 313
  189.0906 16364.7 770
  207.1006 4524.6 212
//