ACCESSION: MSBNK-HBM4EU-HB003410
RECORD_TITLE: Radicicol; LC-ESI-ITFT; MS2; CE: 40%; 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 120

CH$NAME: Radicicol
CH$NAME: 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₇ClO₆
CH$EXACT_MASS: 364.07137
CH$SMILES: CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
CH$IUPAC: InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3
CH$LINK: CAS 12772-57-5
CH$LINK: PUBCHEM CID:5033
CH$LINK: INCHIKEY WYZWZEOGROVVHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4857

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 16.243 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$FOCUSED_ION: BASE_PEAK 363.0646
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0641
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45533339.33105
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$SPLASH: splash10-03di-0009000000-5a0084493f9ec010464b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.9863 C8H4ClO3- 1 182.9854 4.79
  194.986 C9H4ClO3- 1 194.9854 2.77
  215.0721 C13H11O3- 1 215.0714 3.38
  223.9884 C10H5ClO4- 1 223.9882 0.82
  224.9961 C10H6ClO4- 1 224.996 0.6
  241.0497 C14H9O4- 1 241.0506 -3.76
  247.0174 C13H8ClO3- 1 247.0167 2.56
  255.1036 C16H15O3- 1 255.1027 3.75
  275.0123 C14H8ClO4- 1 275.0117 2.41
  283.0979 C17H15O4- 1 283.0976 1.16
  299.0912 C17H15O5- 1 299.0925 -4.31
  319.038 C16H12ClO5- 1 319.0379 0.41
  319.0757 C17H16ClO4- 1 319.0743 4.6
  327.0875 C18H15O6- 1 327.0874 0.36
  335.0704 C17H16ClO5- 1 335.0692 3.61
  345.0539 C18H14ClO5- 1 345.0535 1.12
  363.0646 C18H16ClO6- 1 363.0641 1.29
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  182.9863 24086.5 3
  194.986 24532.9 3
  215.0721 7399.6 1
  223.9884 50508.5 8
  224.9961 23390.7 3
  241.0497 7228.6 1
  247.0174 6845.5 1
  255.1036 13232.9 2
  275.0123 30890.4 4
  283.0979 41914.6 6
  299.0912 9662.7 1
  319.038 68368.7 11
  319.0757 21537.1 3
  327.0875 31964 5
  335.0704 15325.2 2
  345.0539 86383.2 13
  363.0646 6180067 999
//