ACCESSION: MSBNK-HBM4EU-HB003546
RECORD_TITLE: b Zearalanol; LC-ESI-ITFT; MS2; CE: 15%; 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 21

CH$NAME: b Zearalanol
CH$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$LINK: CAS 42422-68-4
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 18.652 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$FOCUSED_ION: BASE_PEAK 323.1854
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7474865.038818
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$SPLASH: splash10-0a4i-0589000000-af24c137fca5eba929aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0932 C5H12+ 1 72.0934 -1.59
  123.0441 C7H7O2+ 1 123.0441 0.21
  149.0598 C9H9O2+ 1 149.0597 0.9
  163.0753 C10H11O2+ 1 163.0754 -0.55
  167.0338 C8H7O4+ 1 167.0339 -0.69
  175.0761 C11H11O2+ 1 175.0754 4.07
  177.0541 C10H9O3+ 1 177.0546 -2.93
  177.0916 C11H13O2+ 1 177.091 3.49
  189.091 C12H13O2+ 1 189.091 -0.12
  191.1071 C12H15O2+ 1 191.1067 2.31
  207.1013 C12H15O3+ 1 207.1016 -1.17
  261.1843 C17H25O2+ 1 261.1849 -2.21
  277.1797 C17H25O3+ 1 277.1798 -0.41
  287.1642 C18H23O3+ 1 287.1642 0
  305.1743 C18H25O4+ 1 305.1747 -1.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0932 3922.8 30
  123.0441 8715.4 68
  149.0598 3638.1 28
  163.0753 14225.7 111
  167.0338 12751.6 99
  175.0761 2547.2 19
  177.0541 2108.8 16
  177.0916 5486.3 42
  189.091 14403.5 112
  191.1071 10077.7 78
  207.1013 15174.9 118
  261.1843 3454.6 27
  277.1797 69110.3 540
  287.1642 35859 280
  305.1743 127806.8 999
//