ACCESSION: MSBNK-HBM4EU-HB003879
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$EXACT_MASS: 364.0714
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 16.234 min
AC$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$SPLASH: splash10-00ba-0190000000-22507e536a37a8612800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0645 C4H9O+ 1 73.0648 -3.32
95.0855 C7H11+ 1 95.0855 0.23
119.0856 C9H11+ 1 119.0855 0.61
121.0645 C8H9O+ 1 121.0648 -2.42
154.9895 C7H4ClO2+ 1 154.9894 0.23
185.0598 C12H9O2+ 1 185.0597 0.73
197.0002 C9H6ClO3+ 1 197 1.12
200.9948 C8H6ClO4+ 1 200.9949 -0.34
202.9526 C10ClO3+ 1 202.953 -2.12
210.9793 C9H4ClO4+ 1 210.9793 0.23
213.0556 C13H9O3+ 1 213.0546 4.63
214.0629 C13H10O3+ 1 214.0624 2.17
224.9949 C10H6ClO4+ 1 224.9949 0.09
227.0106 C10H8ClO4+ 1 227.0106 0.1
239.0113 C11H8ClO4+ 1 239.0106 3.25
249.0309 C13H10ClO3+ 1 249.0313 -1.48
252.9898 C11H6ClO5+ 1 252.9898 0.04
261.031 C14H10ClO3+ 1 261.0313 -1
263.0106 C13H8ClO4+ 1 263.0106 -0.01
277.0262 C14H10ClO4+ 1 277.0262 0.02
279.0409 C14H12ClO4+ 1 279.0419 -3.34
287.0105 C15H8ClO4+ 1 287.0106 -0.18
305.0202 C15H10ClO5+ 1 305.0211 -3.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
73.0645 2272.7 63
95.0855 14985.7 416
119.0856 6401 177
121.0645 3873.9 107
154.9895 2401.8 66
185.0598 4771.8 132
197.0002 18751.5 520
200.9948 7883.3 219
202.9526 2603.7 72
210.9793 19382.3 538
213.0556 3027.3 84
214.0629 2846.5 79
224.9949 31842.6 884
227.0106 35958.5 999
239.0113 3039.9 84
249.0309 15070.1 418
252.9898 27323.4 759
261.031 4813.2 133
263.0106 10381.6 288
277.0262 26579.4 738
279.0409 7507.9 208
287.0105 3651.8 101
305.0202 11604 322
//
