ACCESSION: MSBNK-Eawag-EQ326353
RECORD_TITLE: Glycyrrhetinic Acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3263
CH$NAME: Glycyrrhetinic Acid
CH$NAME: 18-beta-Glycyrrhetin acid
CH$NAME: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C30H46O4
CH$EXACT_MASS: 470.33961
CH$SMILES: C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C(=O)O)C)C)C)C)C)O)C
CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
CH$LINK: CAS
471-53-4
CH$LINK: CHEBI
30853
CH$LINK: KEGG
C02283
CH$LINK: LIPIDMAPS
LMPR0106150014
CH$LINK: PUBCHEM
CID:10114
CH$LINK: INCHIKEY
MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: CHEMSPIDER
9710
CH$LINK: COMPTOX
DTXSID9020669
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 515.3377
MS$FOCUSED_ION: PRECURSOR_M/Z 469.3323
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-0000900000-04e795c32f4f79f139f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
353.2488 C24H33O2- 1 353.2486 0.53
355.2642 C24H35O2- 1 355.2643 -0.15
409.311 C28H41O2- 1 409.3112 -0.45
423.3267 C29H43O2- 1 423.3269 -0.41
425.3428 C29H45O2- 1 425.3425 0.62
469.3323 C30H45O4- 1 469.3323 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
353.2488 108015.5 2
355.2642 1637723.9 38
409.311 607751.4 14
423.3267 465303.2 10
425.3428 13907546 324
469.3323 42846360 999
//
