ACCESSION: MSBNK-HBM4EU-HB003876
RECORD_TITLE: Radicicol; 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 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$EXACT_MASS: 364.0714
CH$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 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 16.234 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$FOCUSED_ION: BASE_PEAK 365.0794
MS$FOCUSED_ION: PRECURSOR_M/Z 365.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3262780.17334
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$SPLASH: splash10-014i-0039000000-ab34b3673db84428cfcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0855 C7H11+ 1 95.0855 -0.25
  119.0861 C9H11+ 1 119.0855 4.78
  227.0103 C10H8ClO4+ 1 227.0106 -1.05
  252.9898 C11H6ClO5+ 1 252.9898 -0.26
  263.0098 C13H8ClO4+ 1 263.0106 -2.8
  277.0266 C14H10ClO4+ 1 277.0262 1.24
  279.0432 C14H12ClO4+ 1 279.0419 4.75
  305.0206 C15H10ClO5+ 1 305.0211 -1.76
  321.0522 C16H14ClO5+ 1 321.0524 -0.69
  329.0574 C18H14ClO4+ 1 329.0575 -0.29
  347.0681 C18H16ClO5+ 1 347.0681 0.11
  365.0786 C18H18ClO6+ 1 365.0786 0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  95.0855 5241.2 62
  119.0861 3910.5 46
  227.0103 17603.9 208
  252.9898 11143.2 131
  263.0098 3825.1 45
  277.0266 24098.5 285
  279.0432 3163.3 37
  305.0206 6055 71
  321.0522 27337.1 323
  329.0574 4286.6 50
  347.0681 25704.3 304
  365.0786 84355 999
//