ACCESSION: MSBNK-HBM4EU-HB003877
RECORD_TITLE: Radicicol; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-004i-1089000000-e2e91877f610c7328279
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9839 C3H2Cl+ 1 72.984 -1.19
  95.0493 C6H7O+ 1 95.0491 1.84
  95.0856 C7H11+ 1 95.0855 0.55
  119.0857 C9H11+ 1 119.0855 1.19
  121.0652 C8H9O+ 1 121.0648 3.07
  227.0106 C10H8ClO4+ 1 227.0106 0.03
  252.9896 C11H6ClO5+ 1 252.9898 -1.04
  263.0106 C13H8ClO4+ 1 263.0106 -0.01
  277.0261 C14H10ClO4+ 1 277.0262 -0.31
  279.0418 C14H12ClO4+ 1 279.0419 -0.39
  303.0433 C16H12ClO4+ 1 303.0419 4.73
  305.0207 C15H10ClO5+ 1 305.0211 -1.26
  321.0521 C16H14ClO5+ 1 321.0524 -1.07
  329.0583 C18H14ClO4+ 1 329.0575 2.49
  347.0685 C18H16ClO5+ 1 347.0681 1.16
  365.0787 C18H18ClO6+ 1 365.0786 0.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.9839 2807.3 84
  95.0493 1822.8 54
  95.0856 10804.6 325
  119.0857 6346.9 191
  121.0652 4413.9 132
  227.0106 29531.2 889
  252.9896 25116.4 756
  263.0106 5116.8 154
  277.0261 32065.4 965
  279.0418 9727.2 292
  303.0433 7116.2 214
  305.0207 12909.7 388
  321.0521 20387 613
  329.0583 6347.2 191
  347.0685 23291.2 701
  365.0787 33175.8 999
//