ACCESSION: MSBNK-Eawag-EQ326302
RECORD_TITLE: Glycyrrhetinic Acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 471.3465
MS$FOCUSED_ION: PRECURSOR_M/Z 471.3469
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$SPLASH: splash10-00di-0110900000-c6181893a5ea2dd583ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -1.19
93.0699 C7H9+ 1 93.0699 -0.18
95.049 C6H7O+ 1 95.0491 -1.38
95.0855 C7H11+ 1 95.0855 -0.6
97.0647 C6H9O+ 1 97.0648 -0.53
107.0855 C8H11+ 1 107.0855 -0.53
109.1011 C8H13+ 1 109.1012 -0.52
111.0803 C7H11O+ 1 111.0804 -1
119.0855 C9H11+ 1 119.0855 -0.14
121.1011 C9H13+ 1 121.1012 -0.47
123.0804 C8H11O+ 1 123.0804 -0.34
123.1167 C9H15+ 1 123.1168 -0.71
133.1011 C10H13+ 1 133.1012 -0.28
135.08 C9H11O+ 1 135.0804 -2.97
135.1167 C10H15+ 1 135.1168 -0.72
137.1324 C10H17+ 1 137.1325 -0.63
139.1117 C9H15O+ 1 139.1117 -0.37
145.1013 C11H13+ 1 145.1012 0.71
147.1167 C11H15+ 1 147.1168 -0.66
149.0961 C10H13O+ 1 149.0961 0.06
149.1325 C11H17+ 1 149.1325 -0.18
153.1273 C10H17O+ 1 153.1274 -0.92
159.1168 C12H15+ 1 159.1168 -0.42
161.0962 C11H13O+ 1 161.0961 0.55
161.1325 C12H17+ 1 161.1325 -0.11
163.1481 C12H19+ 1 163.1481 -0.47
171.1166 C13H15+ 1 171.1168 -1.33
173.1324 C13H17+ 1 173.1325 -0.21
175.1119 C12H15O+ 1 175.1117 1.02
175.1481 C13H19+ 1 175.1481 -0.15
177.1637 C13H21+ 1 177.1638 -0.44
179.1429 C12H19O+ 1 179.143 -0.57
187.148 C14H19+ 1 187.1481 -0.68
189.1637 C14H21+ 1 189.1638 -0.3
191.1793 C14H23+ 1 191.1794 -0.56
193.1587 C13H21O+ 1 193.1587 -0.06
199.1481 C15H19+ 1 199.1481 0.07
201.1637 C15H21+ 1 201.1638 -0.48
203.1795 C15H23+ 1 203.1794 0.51
205.1585 C14H21O+ 1 205.1587 -0.74
207.1743 C14H23O+ 1 207.1743 -0.15
209.1899 C14H25O+ 1 209.19 -0.3
213.1637 C16H21+ 1 213.1638 -0.17
215.143 C15H19O+ 1 215.143 -0.1
215.1794 C16H23+ 1 215.1794 0.01
217.1587 C15H21O+ 1 217.1587 -0.05
219.1742 C15H23O+ 1 219.1743 -0.56
221.1534 C14H21O2+ 1 221.1536 -0.98
227.1792 C17H23+ 1 227.1794 -0.96
229.1951 C17H25+ 1 229.1951 0.01
231.1742 C16H23O+ 1 231.1743 -0.61
235.1692 C15H23O2+ 1 235.1693 -0.07
241.1949 C18H25+ 1 241.1951 -0.69
245.1539 C16H21O2+ 1 245.1536 1.24
245.19 C17H25O+ 1 245.19 0.16
249.1486 C15H21O3+ 1 249.1485 0.24
253.1949 C19H25+ 1 253.1951 -0.78
255.2106 C19H27+ 1 255.2107 -0.54
257.1902 C18H25O+ 1 257.19 1
259.2056 C18H27O+ 1 259.2056 -0.24
261.1481 C16H21O3+ 1 261.1485 -1.69
261.1846 C17H25O2+ 1 261.1849 -1.25
263.1641 C16H23O3+ 1 263.1642 -0.23
267.2109 C20H27+ 1 267.2107 0.53
269.2263 C20H29+ 1 269.2264 -0.44
271.2054 C19H27O+ 1 271.2056 -0.71
273.1846 C18H25O2+ 1 273.1849 -1.09
273.2212 C19H29O+ 1 273.2213 -0.34
275.2006 C18H27O2+ 1 275.2006 0.05
277.1797 C17H25O3+ 1 277.1798 -0.33
285.221 C20H29O+ 1 285.2213 -0.88
289.1801 C18H25O3+ 1 289.1798 0.83
289.2164 C19H29O2+ 1 289.2162 0.57
291.1954 C18H27O3+ 1 291.1955 -0.11
299.2007 C20H27O2+ 1 299.2006 0.51
301.2154 C20H29O2+ 1 301.2162 -2.51
303.1961 C19H27O3+ 1 303.1955 2.21
303.2314 C20H31O2+ 1 303.2319 -1.37
313.2159 C21H29O2+ 1 313.2162 -0.98
315.2323 C21H31O2+ 1 315.2319 1.57
317.2111 C20H29O3+ 1 317.2111 -0.22
327.2328 C22H31O2+ 1 327.2319 2.88
329.2108 C21H29O3+ 1 329.2111 -0.88
331.2258 C21H31O3+ 1 331.2268 -3.05
357.242 C23H33O3+ 1 357.2424 -1.29
389.3206 C29H41+ 1 389.3203 0.93
407.3308 C29H43O+ 1 407.3308 -0.01
425.3414 C29H45O2+ 1 425.3414 0.01
435.3258 C30H43O2+ 1 435.3258 0.1
453.3365 C30H45O3+ 1 453.3363 0.39
471.3468 C30H47O4+ 1 471.3469 -0.2
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
81.0698 1182242.2 3
93.0699 376244 1
95.049 376821.2 1
95.0855 4073428.8 13
97.0647 344914.1 1
107.0855 1855687.5 6
109.1011 2330315.2 7
111.0803 467799.2 1
119.0855 1760784.8 5
121.1011 2630970 8
123.0804 381202.3 1
123.1167 1995476.9 6
133.1011 1361465.2 4
135.08 540469.4 1
135.1167 6054877 19
137.1324 748152.8 2
139.1117 1009182.1 3
145.1013 435076.4 1
147.1167 1027264.3 3
149.0961 1070376.4 3
149.1325 1362206.8 4
153.1273 590134.4 1
159.1168 855085 2
161.0962 478311.4 1
161.1325 2318257.2 7
163.1481 1332350.5 4
171.1166 346003.9 1
173.1324 1355505.8 4
175.1119 360729.1 1
175.1481 5291796 17
177.1637 5054238 16
179.1429 1529987 5
187.148 1048546.8 3
189.1637 12205682 39
191.1793 5661539.5 18
193.1587 636883.6 2
199.1481 1284901.8 4
201.1637 1087464.4 3
203.1795 622988.9 2
205.1585 346853.2 1
207.1743 2063841.1 6
209.1899 598380.1 1
213.1637 844378.9 2
215.143 424636.3 1
215.1794 723649.9 2
217.1587 8691790 28
219.1742 599918.8 1
221.1534 1311482.9 4
227.1792 852509.6 2
229.1951 336672 1
231.1742 823183.3 2
235.1692 17772826 58
241.1949 767587.9 2
245.1539 1150037.1 3
245.19 1788661.6 5
249.1486 361929.9 1
253.1949 683625.2 2
255.2106 915333.4 2
257.1902 489388.2 1
259.2056 777274.7 2
261.1481 617786.8 2
261.1846 354507.7 1
263.1641 9828865 32
267.2109 742156.4 2
269.2263 433087.1 1
271.2054 2447535.8 8
273.1846 687555.8 2
273.2212 659752.2 2
275.2006 472555.8 1
277.1797 1258389.9 4
285.221 804412.1 2
289.1801 363944.7 1
289.2164 833595.5 2
291.1954 2608592 8
299.2007 818483.8 2
301.2154 519223.3 1
303.1961 579372.2 1
303.2314 392562.4 1
313.2159 649680.6 2
315.2323 742746.5 2
317.2111 15155573 49
327.2328 324243.8 1
329.2108 508176.3 1
331.2258 727548 2
357.242 384277.4 1
389.3206 2303185.8 7
407.3308 8284127.5 27
425.3414 9775707 31
435.3258 2898044.8 9
453.3365 6519768.5 21
471.3468 305628096 999
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