ACCESSION: MSBNK-HBM4EU-HB003411
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$EXACT_MASS: 364.07137
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.243 min
AC$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 363.0646
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0641
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45533339.33105
MS$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$SPLASH: splash10-03di-0029000000-f564be9e9b341bd07849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
149.0243 C8H5O3- 1 149.0244 -0.88
157.0064 C7H6ClO2- 1 157.0062 1.66
159.0454 C10H7O2- 1 159.0452 1.36
161.0245 C9H5O3- 1 161.0244 0.69
161.0615 C10H9O2- 1 161.0608 4.15
165.0194 C8H5O4- 1 165.0193 0.46
169.0663 C12H9O- 1 169.0659 2.21
171.0452 C11H7O2- 1 171.0452 0.18
171.0809 C12H11O- 1 171.0815 -3.44
174.0324 C10H6O3- 1 174.0322 1.09
175.04 C10H7O3- 1 175.0401 -0.32
179.9986 C9H5ClO2- 1 179.9984 1.61
182.9858 C8H4ClO3- 1 182.9854 1.79
194.9856 C9H4ClO3- 1 194.9854 0.81
195.045 C13H7O2- 1 195.0452 -0.75
195.082 C14H11O- 1 195.0815 2.49
195.9935 C9H5ClO3- 1 195.9933 1.14
197.0605 C13H9O2- 1 197.0608 -1.79
197.0969 C14H13O- 1 197.0972 -1.21
199.0405 C12H7O3- 1 199.0401 2.31
200.0122 C11H4O4- 1 200.0115 3.36
207.0219 C11H8ClO2- 1 207.0218 0.2
207.9936 C10H5ClO3- 1 207.9933 1.38
209.0016 C10H6ClO3- 1 209.0011 2.59
211.04 C13H7O3- 1 211.0401 -0.2
211.0764 C14H11O2- 1 211.0765 -0.17
212.0475 C13H8O3- 1 212.0479 -1.66
213.0556 C13H9O3- 1 213.0557 -0.61
214.0636 C13H10O3- 1 214.0635 0.08
215.072 C13H11O3- 1 215.0714 3.03
223.9885 C10H5ClO4- 1 223.9882 1.3
224.9964 C10H6ClO4- 1 224.996 1.69
227.0349 C13H7O4- 1 227.035 -0.51
233.001 C12H6ClO3- 1 233.0011 -0.32
233.0384 C13H10ClO2- 1 233.0375 4.16
237.0929 C16H13O2- 1 237.0921 3.4
239.0354 C14H7O4- 1 239.035 1.68
239.0721 C15H11O3- 1 239.0714 2.99
239.1082 C16H15O2- 1 239.1078 2.06
240.0433 C14H8O4- 1 240.0428 1.88
241.0509 C14H9O4- 1 241.0506 1.18
241.0869 C15H13O3- 1 241.087 -0.37
247.0164 C13H8ClO3- 1 247.0167 -1.52
248.9971 C12H6ClO4- 2 248.996 4.49
249.0326 C13H10ClO3- 1 249.0324 0.66
255.103 C16H15O3- 1 255.1027 1.36
259.0178 C14H8ClO3- 1 259.0167 4.14
260.9966 C13H6ClO4- 1 260.996 2.2
262.0042 C13H7ClO4- 1 262.0038 1.34
263.012 C13H8ClO4- 1 263.0117 1.18
265.0488 C10H14ClO6- 1 265.0484 1.42
265.0878 C17H13O3- 1 265.087 2.79
273.0324 C15H10ClO3- 1 273.0324 0
275.012 C14H8ClO4- 1 275.0117 1.08
275.0493 C15H12ClO3- 1 275.048 4.49
276.0203 C14H9ClO4- 1 276.0195 3.03
277.0267 C14H10ClO4- 1 277.0273 -2.3
281.082 C17H13O4- 1 281.0819 0.16
283.0617 C16H11O5- 1 283.0612 1.84
283.0981 C17H15O4- 1 283.0976 1.91
299.0921 C17H15O5- 1 299.0925 -1.35
301.0275 C16H10ClO4- 1 301.0273 0.56
304.014 C15H9ClO5- 1 304.0144 -1.38
309.0775 C18H13O5- 1 309.0768 2.22
317.0594 C17H14ClO4- 1 317.0586 2.48
319.0378 C16H12ClO5- 1 319.0379 -0.26
319.0757 C17H16ClO4- 1 319.0743 4.6
327.088 C18H15O6- 1 327.0874 1.66
335.07 C17H16ClO5- 1 335.0692 2.42
345.0541 C18H14ClO5- 1 345.0535 1.56
363.0647 C18H16ClO6- 1 363.0641 1.63
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
149.0243 9488.6 2
157.0064 38807.8 8
159.0454 13820.8 2
161.0245 29798.5 6
161.0615 9301.1 2
165.0194 12559.4 2
169.0663 13967.9 3
171.0452 14407.1 3
171.0809 8631.5 1
174.0324 25173.1 5
175.04 23394.1 5
179.9986 13370.3 2
182.9858 140480.7 30
194.9856 88231.5 19
195.045 17160.1 3
195.082 10628.9 2
195.9935 30572.3 6
197.0605 13840.2 2
197.0969 12299 2
199.0405 24100.3 5
200.0122 30587.6 6
207.0219 33167.8 7
207.9936 22209.2 4
209.0016 27399.9 5
211.04 54376.3 11
211.0764 17156.3 3
212.0475 17976.7 3
213.0556 30843.5 6
214.0636 15133.8 3
215.072 30054.3 6
223.9885 224082.3 48
224.9964 95357.2 20
227.0349 10884.6 2
233.001 19478.3 4
233.0384 8894.8 1
237.0929 15207.7 3
239.0354 42764.2 9
239.0721 29891.1 6
239.1082 16582.6 3
240.0433 31881.4 6
241.0509 29097.3 6
241.0869 24021.2 5
247.0164 55228.2 11
248.9971 14449.5 3
249.0326 16543.9 3
255.103 47923.4 10
259.0178 28613.4 6
260.9966 29843 6
262.0042 17665.2 3
263.012 12517.5 2
265.0488 12724.4 2
265.0878 11682.6 2
273.0324 22312.4 4
275.012 186289.8 40
275.0493 11959.1 2
276.0203 34405.7 7
277.0267 38461.5 8
281.082 18471 3
283.0617 35610.7 7
283.0981 89136 19
299.0921 39020.3 8
301.0275 19061 4
304.014 31890.2 6
309.0775 17425.2 3
317.0594 10771.9 2
319.0378 191376.4 41
319.0757 50690.4 10
327.088 60546.9 13
335.07 59683.4 12
345.0541 254006.5 54
363.0647 4618198 999
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