ACCESSION: MSBNK-HBM4EU-HB003880
RECORD_TITLE: Radicicol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-0h4k-0390000000-4c8a8fa835cc8917e88b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O+ 1 95.0491 -0.73
  95.0854 C7H11+ 1 95.0855 -1.3
  119.0852 C9H11+ 1 119.0855 -2.91
  121.0646 C8H9O+ 1 121.0648 -1.98
  154.99 C7H4ClO2+ 1 154.9894 3.38
  185.0602 C12H9O2+ 1 185.0597 2.55
  192.0414 C10H8O4+ 1 192.0417 -1.39
  196.9998 C9H6ClO3+ 1 197 -1.2
  200.9951 C8H6ClO4+ 1 200.9949 0.72
  210.9793 C9H4ClO4+ 1 210.9793 0.23
  213.0544 C13H9O3+ 1 213.0546 -0.81
  214.0621 C13H10O3+ 1 214.0624 -1.53
  224.9951 C10H6ClO4+ 1 224.9949 0.63
  227.0106 C10H8ClO4+ 1 227.0106 0.16
  239.0105 C11H8ClO4+ 1 239.0106 -0.33
  242.057 C14H10O4+ 1 242.0574 -1.65
  249.031 C13H10ClO3+ 1 249.0313 -1.17
  252.9894 C11H6ClO5+ 1 252.9898 -1.83
  263.01 C13H8ClO4+ 1 263.0106 -2.1
  277.027 C14H10ClO4+ 1 277.0262 2.89
  287.0108 C15H8ClO4+ 1 287.0106 0.78
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  95.0491 2130 74
  95.0854 8453 295
  119.0852 3671.7 128
  121.0646 2753.3 96
  154.99 3395 118
  185.0602 5631.3 196
  192.0414 3287.2 114
  196.9998 27078.3 945
  200.9951 10912.7 380
  210.9793 16978.2 592
  213.0544 4928.5 172
  214.0621 10240.7 357
  224.9951 28615.1 999
  227.0106 22721.3 793
  239.0105 2664.6 93
  242.057 3470 121
  249.031 5340.5 186
  252.9894 7565.1 264
  263.01 5472 191
  277.027 10924.1 381
  287.0108 5125.2 178
//