ACCESSION: MSBNK-HBM4EU-HB004054
RECORD_TITLE: b 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 2100

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 18.692 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$FOCUSED_ION: BASE_PEAK 323.1851
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9109356.525879
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$SPLASH: splash10-0550-0961000000-3ff9cf8bad611365c249
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -0.72
  123.0438 C7H7O2+ 1 123.0441 -2.09
  123.1169 C9H15+ 1 123.1168 0.87
  149.0592 C9H9O2+ 1 149.0597 -3.53
  161.0595 C10H9O2+ 1 161.0597 -0.98
  163.075 C10H11O2+ 1 163.0754 -2.02
  167.0338 C8H7O4+ 1 167.0339 -0.72
  175.0753 C11H11O2+ 1 175.0754 -0.48
  177.0538 C10H9O3+ 1 177.0546 -4.42
  177.0909 C11H13O2+ 1 177.091 -0.41
  189.0908 C12H13O2+ 1 189.091 -1.28
  191.0694 C11H11O3+ 1 191.0703 -4.46
  191.1058 C12H15O2+ 1 191.1067 -4.42
  203.1063 C13H15O2+ 1 203.1067 -1.65
  207.1015 C12H15O3+ 1 207.1016 -0.43
  269.1529 C18H21O2+ 1 269.1536 -2.66
  277.1793 C17H25O3+ 1 277.1798 -1.84
  287.1645 C18H23O3+ 1 287.1642 1.06
  305.1747 C18H25O4+ 1 305.1747 -0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0698 2423.6 43
  123.0438 18052.2 323
  123.1169 2370.1 42
  149.0592 12089.9 216
  161.0595 6951.5 124
  163.075 22868.7 410
  167.0338 12385.9 222
  175.0753 4017.4 72
  177.0538 5556.1 99
  177.0909 7392.4 132
  189.0908 55663 999
  191.0694 3605.1 64
  191.1058 6214.5 111
  203.1063 4738.8 85
  207.1015 32236.2 578
  269.1529 8216 147
  277.1793 50148.5 900
  287.1645 18509.6 332
  305.1747 21146.5 379
//