ACCESSION: MSBNK-Eawag-EQ326358
RECORD_TITLE: Glycyrrhetinic Acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-b5252030bb373e0bea68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.042 C9H6O- 1 130.0424 -3.18
  156.0577 C11H8O- 1 156.0581 -2.52
  157.0657 C11H9O- 1 157.0659 -1.01
  159.0454 C10H7O2- 1 159.0452 1.24
  169.0658 C12H9O- 1 169.0659 -0.58
  170.0739 C12H10O- 1 170.0737 0.86
  171.0816 C12H11O- 1 171.0815 0.53
  183.0811 C13H11O- 1 183.0815 -2.18
  185.0607 C12H9O2- 1 185.0608 -0.4
  195.0807 C14H11O- 1 195.0815 -4.2
  197.0605 C13H9O2- 1 197.0608 -1.49
  221.0972 C16H13O- 1 221.0972 -0.04
  223.1129 C16H15O- 1 223.1128 0.36
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  130.042 6842.3 84
  156.0577 4620.4 56
  157.0657 12347.1 152
  159.0454 5417.2 66
  169.0658 8409.1 103
  170.0739 56641.4 698
  171.0816 81057.8 999
  183.0811 45798.4 564
  185.0607 20865.3 257
  195.0807 6916 85
  197.0605 5245.1 64
  221.0972 7573.2 93
  223.1129 6403.4 78
//