ACCESSION: MSBNK-HBM4EU-HB003544
RECORD_TITLE: a Zearalanol; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0a4i-0119000000-165f1f6f41bc6b3ae9eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0754 C10H11O2+ 1 163.0754 0.58
  167.0333 C8H7O4+ 1 167.0339 -3.52
  177.0903 C11H13O2+ 1 177.091 -4.1
  277.181 C17H25O3+ 1 277.1798 4.33
  287.1636 C18H23O3+ 1 287.1642 -1.91
  305.174 C18H25O4+ 1 305.1747 -2.48
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  163.0754 6131 35
  167.0333 9616.7 54
  177.0903 7752.8 44
  277.181 4929.4 28
  287.1636 19074.7 109
  305.174 174729.3 999
//