ACCESSION: MSBNK-HBM4EU-HB004051
RECORD_TITLE: a Zearalanol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-06tr-0951000000-500020c98d1357684d8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0439 C7H7O2+ 1 123.0441 -1.1
  123.1168 C9H15+ 1 123.1168 -0.31
  149.0592 C9H9O2+ 1 149.0597 -3.12
  161.0598 C10H9O2+ 1 161.0597 0.82
  163.0751 C10H11O2+ 1 163.0754 -1.46
  167.0336 C8H7O4+ 1 167.0339 -1.54
  175.0751 C11H11O2+ 1 175.0754 -1.44
  177.0544 C10H9O3+ 1 177.0546 -0.97
  177.0902 C11H13O2+ 1 177.091 -4.55
  189.0544 C11H9O3+ 1 189.0546 -1
  189.0907 C12H13O2+ 1 189.091 -1.36
  191.0708 C11H11O3+ 1 191.0703 2.57
  191.1074 C12H15O2+ 1 191.1067 3.96
  203.1063 C13H15O2+ 1 203.1067 -1.8
  207.0647 C11H11O4+ 1 207.0652 -2.52
  207.1016 C12H15O3+ 1 207.1016 0.24
  259.1681 C17H23O2+ 1 259.1693 -4.51
  269.1528 C18H21O2+ 1 269.1536 -3.11
  277.1793 C17H25O3+ 1 277.1798 -1.73
  287.1642 C18H23O3+ 1 287.1642 0.21
  305.1736 C18H25O4+ 1 305.1747 -3.59
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  123.0439 23035.1 713
  123.1168 3040.7 94
  149.0592 12685 392
  161.0598 6236.4 193
  163.0751 30444.3 942
  167.0336 18821.6 582
  175.0751 4021.5 124
  177.0544 6258.6 193
  177.0902 11688 362
  189.0544 8960 277
  189.0907 30290.2 938
  191.0708 3610.7 111
  191.1074 4674.9 144
  203.1063 11324.5 350
  207.0647 6788.7 210
  207.1016 17314.1 536
  259.1681 8901.3 275
  269.1528 11361.5 351
  277.1793 32255 999
  287.1642 20671.6 640
  305.1736 19229.5 595
//