ACCESSION: MSBNK-HBM4EU-HB003274
RECORD_TITLE: Asterric acid; 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 87
CH$NAME: Asterric acid
CH$NAME: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16O8
CH$EXACT_MASS: 348.08452
CH$SMILES: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
CH$IUPAC: InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
CH$LINK: CAS
577-64-0
CH$LINK: PUBCHEM
CID:3080568
CH$LINK: INCHIKEY
XOKVHFNTYHPEHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2338324
CH$LINK: COMPTOX
DTXSID60206405
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 17.901 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$FOCUSED_ION: BASE_PEAK 695.1631
MS$FOCUSED_ION: PRECURSOR_M/Z 347.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17597618.97949
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: splash10-006t-0950000000-790ab9471d6877ef838e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0347 C7H5O- 1 105.0346 1.49
122.0376 C7H6O2- 1 122.0373 2.39
149.0246 C8H5O3- 1 149.0244 1.17
166.0273 C8H6O4- 1 166.0272 0.67
167.0343 C8H7O4- 1 167.035 -4.08
197.0464 C9H9O5- 1 197.0455 4.08
201.0717 C16H9- 1 201.071 3.65
212.048 C13H8O3- 1 212.0479 0.35
217.0877 C13H13O3- 1 217.087 3.36
227.0716 C14H11O3- 1 227.0714 0.93
229.051 C13H9O4- 1 229.0506 1.44
244.0751 C14H12O4- 1 244.0741 4.13
256.0377 C14H8O5- 1 256.0377 0.06
261.0766 C14H13O5- 1 261.0768 -1.06
270.054 C15H10O5- 1 270.0534 2.3
271.0613 C15H11O5- 1 271.0612 0.45
285.0761 C16H13O5- 1 285.0768 -2.54
288.0649 C15H12O6- 1 288.0639 3.41
297.0404 C16H9O6- 1 297.0405 -0.29
303.0875 C16H15O6- 1 303.0874 0.29
314.043 C16H10O7- 1 314.0432 -0.61
315.05 C16H11O7- 1 315.051 -3.36
329.0671 C17H13O7- 1 329.0667 1.25
347.0776 C17H15O8- 1 347.0772 0.97
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
105.0347 138557.7 109
122.0376 236561.1 186
149.0246 1266657.1 999
166.0273 257210.8 202
167.0343 5102.9 4
197.0464 3538.8 2
201.0717 2961.7 2
212.048 24996.5 19
217.0877 4003.6 3
227.0716 6969.7 5
229.051 46997.8 37
244.0751 5976.2 4
256.0377 312594.2 246
261.0766 13681 10
270.054 23083 18
271.0613 623169.1 491
285.0761 10912.8 8
288.0649 8430.5 6
297.0404 32322.4 25
303.0875 61986.4 48
314.043 6013.8 4
315.05 3022.9 2
329.0671 42683.5 33
347.0776 29758.8 23
//
