MassBank Record: MSBNK-BGC_Munich-RP008102
ACCESSION: MSBNK-BGC_Munich-RP008102
RECORD_TITLE: 3?-Hydroxy-12 Ketolithocholic Acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 81
CH$NAME: 3?-Hydroxy-12 Ketolithocholic Acid
CH$NAME: 12-Ketolithocholic acid
CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C24H38O4
CH$EXACT_MASS: 390.2770
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CAS
5130-29-0
CH$LINK: LIPIDMAPS
LMST04010155
CH$LINK: PUBCHEM
CID:3080612
CH$LINK: INCHIKEY
CVNYHSDFZXHMMJ-VPUMZWJWSA-N
CH$LINK: CHEMSPIDER
2338365
CH$LINK: COMPTOX
DTXSID80199300
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.054 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2841
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0a4i-0009000000-91681353e94dd93fa7a9
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
145.1011 3490 15
146.1049 432 1
147.1168 876 4
149.1318 2116 9
157.1006 244 1
159.1173 1018 4
161.1316 1266 5
162.1349 296 1
163.1478 1330 6
164.1518 222 1
171.1145 330 1
173.1318 368 1
175.1486 376 1
177.1648 250 1
179.1049 224 1
181.1227 238 1
185.1318 648 2
187.1477 492 2
189.1628 404 1
191.1051 496 2
193.1226 1206 5
199.1482 1940 8
201.1638 2298 10
202.166 340 1
203.1798 540 2
205.1215 692 3
207.1374 286 1
209.1331 514 2
211.1496 496 2
213.1633 1982 9
214.1657 264 1
215.1792 6698 30
216.1834 730 3
219.1389 780 3
223.1499 568 2
225.1635 462 2
227.1435 1150 5
227.1788 1780 8
228.1829 418 1
229.1587 1884 8
229.195 270 1
231.1388 250 1
231.174 404 1
233.1543 836 3
235.1686 336 1
237.1635 418 1
239.1782 358 1
241.1606 402 1
241.1958 762 3
243.175 422 1
243.2111 422 1
245.1534 5910 26
246.1587 714 3
247.1678 1628 7
248.1728 450 2
253.197 328 1
255.1738 2846 12
255.2111 500 2
256.1768 596 2
259.169 2984 13
260.1738 586 2
261.1865 1774 8
262.1872 238 1
263.0063 244 1
273.186 720 3
274.1876 376 1
279.2095 554 2
281.1893 414 1
293.2237 332 1
295.2052 740 3
295.2435 512 2
297.2224 514 2
299.2018 480 2
309.2575 200864 917
309.2784 12302 56
310.261 48944 223
313.2167 492 2
319.242 8738 39
320.2454 1612 7
321.2493 286 1
327.2676 6540 29
328.2714 1152 5
337.2525 63114 288
338.2553 13438 61
355.2631 218738 999
355.2865 13206 60
356.2665 57372 262
357.2696 4278 19
373.2735 130654 596
374.2773 40784 186
375.2802 3144 14
376.2827 276 1
391.2843 6668 30
//