ACCESSION: MSBNK-HBM4EU-HB003881
RECORD_TITLE: Radicicol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0h2k-1790000000-35930e81a3a69bd69516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.02
95.0854 C7H11+ 1 95.0855 -1.62
121.0646 C8H9O+ 1 121.0648 -1.53
154.9897 C7H4ClO2+ 1 154.9894 2
185.0598 C12H9O2+ 1 185.0597 0.32
192.0414 C10H8O4+ 1 192.0417 -1.63
196.9999 C9H6ClO3+ 1 197 -0.43
200.9943 C8H6ClO4+ 1 200.9949 -3.23
210.979 C9H4ClO4+ 1 210.9793 -1.08
214.063 C13H10O3+ 1 214.0624 2.39
224.995 C10H6ClO4+ 1 224.9949 0.29
227.0109 C10H8ClO4+ 1 227.0106 1.64
242.0578 C14H10O4+ 1 242.0574 1.94
263.0109 C13H8ClO4+ 1 263.0106 1.26
287.0105 C15H8ClO4+ 1 287.0106 -0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
73.0648 3429.8 102
95.0854 5831 174
121.0646 2116.9 63
154.9897 12184.6 364
185.0598 10934.6 326
192.0414 6286.4 187
196.9999 33416.4 999
200.9943 9736.7 291
210.979 16351.1 488
214.063 9204.9 275
224.995 19539.9 584
227.0109 11579.8 346
242.0578 3678.6 109
263.0109 4437.9 132
287.0105 5886.8 175
//
