ACCESSION: MSBNK-HBM4EU-HB003412
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$EXACT_MASS: 364.07137
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 16.243 min
AC$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$SPLASH: splash10-03di-0398000000-a3a03297f39f8cba36be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
149.025 C8H5O3- 1 149.0244 4.24
157.0064 C7H6ClO2- 1 157.0062 1.17
159.0459 C10H7O2- 1 159.0452 4.72
161.0247 C9H5O3- 1 161.0244 1.74
161.0612 C10H9O2- 1 161.0608 2.25
165.0195 C8H5O4- 1 165.0193 1.29
169.0666 C12H9O- 1 169.0659 3.93
171.0453 C11H7O2- 1 171.0452 0.89
171.0819 C12H11O- 1 171.0815 2.27
174.0321 C10H6O3- 1 174.0322 -0.75
175.0403 C10H7O3- 1 175.0401 1.6
179.9988 C9H5ClO2- 1 179.9984 2.46
182.9857 C8H4ClO3- 1 182.9854 1.46
194.9857 C9H4ClO3- 1 194.9854 1.36
195.0452 C13H7O2- 1 195.0452 0.5
195.0819 C14H11O- 1 195.0815 1.86
195.9934 C9H5ClO3- 1 195.9933 0.9
197.0613 C13H9O2- 1 197.0608 2.62
197.0977 C14H13O- 1 197.0972 2.43
199.0405 C12H7O3- 1 199.0401 2.16
200.0118 C11H4O4- 1 200.0115 1.46
207.0221 C11H8ClO2- 1 207.0218 1.38
207.9933 C10H5ClO3- 1 207.9933 0.21
209.0014 C10H6ClO3- 1 209.0011 1.27
211.0404 C13H7O3- 1 211.0401 1.68
211.0765 C14H11O2- 1 211.0765 0.41
212.0478 C13H8O3- 1 212.0479 -0.37
213.0562 C13H9O3- 1 213.0557 2.26
214.0637 C13H10O3- 1 214.0635 0.86
215.0713 C13H11O3- 1 215.0714 -0.24
223.9883 C10H5ClO4- 1 223.9882 0.62
224.9961 C10H6ClO4- 1 224.996 0.26
227.036 C13H7O4- 1 227.035 4.4
233.0015 C12H6ClO3- 1 233.0011 1.71
233.0372 C13H10ClO2- 1 233.0375 -1.08
237.0931 C16H13O2- 1 237.0921 4.04
239.0351 C14H7O4- 1 239.035 0.41
239.0715 C15H11O3- 1 239.0714 0.63
239.1075 C16H15O2- 1 239.1078 -0.88
240.0431 C14H8O4- 1 240.0428 1.18
241.0511 C14H9O4- 1 241.0506 2
241.0873 C15H13O3- 1 241.087 1.21
247.017 C13H8ClO3- 1 247.0167 1.13
248.9957 C12H6ClO4- 1 248.996 -1.2
249.0321 C13H10ClO3- 1 249.0324 -0.99
255.1027 C16H15O3- 1 255.1027 -0.01
259.0167 C14H8ClO3- 1 259.0167 -0.1
260.9964 C13H6ClO4- 1 260.996 1.5
262.0039 C13H7ClO4- 1 262.0038 0.06
263.0111 C13H8ClO4- 1 263.0117 -2.06
265.0494 C10H14ClO6- 2 265.0484 3.61
265.0877 C17H13O3- 1 265.087 2.67
273.0329 C15H10ClO3- 1 273.0324 1.79
275.0121 C14H8ClO4- 1 275.0117 1.63
275.0489 C15H12ClO3- 1 275.048 2.93
276.02 C14H9ClO4- 1 276.0195 1.92
277.0278 C14H10ClO4- 1 277.0273 1.77
281.0818 C17H13O4- 1 281.0819 -0.38
283.0621 C16H11O5- 1 283.0612 3.02
283.0979 C17H15O4- 1 283.0976 1.27
299.0922 C17H15O5- 1 299.0925 -0.94
301.0273 C16H10ClO4- 1 301.0273 -0.15
304.0155 C15H9ClO5- 1 304.0144 3.64
309.0777 C18H13O5- 1 309.0768 2.62
317.0588 C17H14ClO4- 1 317.0586 0.46
319.038 C16H12ClO5- 1 319.0379 0.41
327.0877 C18H15O6- 1 327.0874 0.82
335.07 C17H16ClO5- 1 335.0692 2.42
345.054 C18H14ClO5- 1 345.0535 1.48
363.0647 C18H16ClO6- 1 363.0641 1.55
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
149.025 22599.6 11
157.0064 44120.3 21
159.0459 14586.8 7
161.0247 51506.6 25
161.0612 11081.8 5
165.0195 17183.6 8
169.0666 21623.2 10
171.0453 52254.3 26
171.0819 10614.8 5
174.0321 31053.9 15
175.0403 25907.3 12
179.9988 38972.3 19
182.9857 345777.2 172
194.9857 181401 90
195.0452 84028 41
195.0819 12505.6 6
195.9934 60229.3 30
197.0613 41962.9 20
197.0977 23202.8 11
199.0405 38648.3 19
200.0118 144696.4 72
207.0221 66693.2 33
207.9933 45169.8 22
209.0014 57327.9 28
211.0404 153445.5 76
211.0765 40251.8 20
212.0478 69415.8 34
213.0562 87259.6 43
214.0637 21712.5 10
215.0713 58701.6 29
223.9883 337503.7 168
224.9961 150681.4 75
227.036 20085.5 10
233.0015 56838.5 28
233.0372 33730.2 16
237.0931 16843.5 8
239.0351 90230.8 44
239.0715 72540.9 36
239.1075 19633 9
240.0431 113090.7 56
241.0511 48768.6 24
241.0873 48615.8 24
247.017 151577 75
248.9957 17103.6 8
249.0321 25889.2 12
255.1027 63358 31
259.0167 45355.2 22
260.9964 58566 29
262.0039 26024 12
263.0111 25286.6 12
265.0494 11469.1 5
265.0877 27508 13
273.0329 46532.4 23
275.0121 270812.6 134
275.0489 20575.5 10
276.02 86748.8 43
277.0278 89815.3 44
281.0818 26308.6 13
283.0621 55309.5 27
283.0979 92655.8 46
299.0922 43904.1 21
301.0273 46438.4 23
304.0155 55653.6 27
309.0777 26153.9 13
317.0588 31137.5 15
319.038 210844.2 105
327.0877 63346 31
335.07 93576.9 46
345.054 247960.1 123
363.0647 2004233.2 999
//
