ACCESSION: MSBNK-HBM4EU-HB003878
RECORD_TITLE: Radicicol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0fb9-0091000000-00a7302806ac00bb277c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9836 C3H2Cl+ 1 72.984 -4.64
  95.0856 C7H11+ 1 95.0855 0.71
  119.0856 C9H11+ 1 119.0855 0.93
  121.0646 C8H9O+ 1 121.0648 -1.79
  196.9998 C9H6ClO3+ 1 197 -1.2
  200.995 C8H6ClO4+ 1 200.9949 0.57
  202.953 C10ClO3+ 1 202.953 -0.09
  210.9796 C9H4ClO4+ 1 210.9793 1.6
  227.0108 C10H8ClO4+ 1 227.0106 0.83
  249.031 C13H10ClO3+ 1 249.0313 -1.11
  252.9901 C11H6ClO5+ 1 252.9898 1.13
  261.0315 C14H10ClO3+ 1 261.0313 0.87
  263.0101 C13H8ClO4+ 1 263.0106 -1.75
  277.0263 C14H10ClO4+ 1 277.0262 0.24
  279.0413 C14H12ClO4+ 1 279.0419 -1.92
  303.0427 C16H12ClO4+ 1 303.0419 2.81
  305.0218 C15H10ClO5+ 1 305.0211 2.04
  321.0529 C16H14ClO5+ 1 321.0524 1.59
  329.0578 C18H14ClO4+ 1 329.0575 0.73
  347.0669 C18H16ClO5+ 1 347.0681 -3.32
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.9836 3664.4 82
  95.0856 13418.2 302
  119.0856 5019.1 112
  121.0646 3922.1 88
  196.9998 6631.5 149
  200.995 5779.9 130
  202.953 1994.3 44
  210.9796 8192.8 184
  227.0108 37368.4 841
  249.031 11412.8 256
  252.9901 44376.9 999
  261.0315 3443.7 77
  263.0101 6662.4 149
  277.0263 38772.6 872
  279.0413 10993.5 247
  303.0427 4621.1 104
  305.0218 17319.1 389
  321.0529 5602.8 126
  329.0578 3361 75
  347.0669 4029.1 90
//