MassBank Record: MSBNK-Keio_Univ-KO008975
ACCESSION: MSBNK-Keio_Univ-KO008975
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS2; m/z: 466; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G050
CH$NAME: Glycocholate
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
CH$NAME: Glycocholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H43NO6
CH$EXACT_MASS: 465.30904
CH$SMILES: C(C(C([H])(C4(C)1)CCC1([H])C(C(O)3)(C(CC(O)4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: CAS
475-31-0
CH$LINK: CHEBI
29746
CH$LINK: KEGG
C01921
CH$LINK: NIKKAJI
J12.411G
CH$LINK: PUBCHEM 5027
CH$LINK: INCHIKEY
RFDAIACWWDREDC-FRVQLJSFSA-N
CH$LINK: COMPTOX
DTXSID2047436
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 466
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0ab9-0019400000-cb955d57af5c1529b06f
PK$ANNOTATION: m/z struct. num formula mass
355.2 0 1 C24H35O2 355.26371
373.2 0 1 C24H37O3 373.27427
412.1 0 1 C26H38NO3 412.28517
430.2 0 1 C26H40NO4 430.29573
448.2 0 1 C26H42NO5 448.3063
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
128.1 2.73 1
133.1 1.93 1
135.0 10.00 3
145.0 1.20 1
146.8 9.60 3
149.0 17.67 6
153.1 7.80 2
155.1 0.87 1
157.0 12.67 4
159.1 25.07 8
161.0 4.07 1
163.1 1.67 1
165.1 1.20 1
167.1 20.07 6
171.2 7.13 2
173.1 4.13 1
174.1 3.67 1
175.1 1.40 1
179.1 2.93 1
181.1 5.53 2
185.1 10.27 3
187.0 19.46 6
189.2 4.60 1
193.1 22.27 7
195.1 6.93 2
199.1 21.93 7
201.1 12.27 4
203.1 18.27 6
203.9 3.73 1
209.1 72.20 22
210.1 8.87 3
211.1 9.80 3
213.1 86.47 27
215.1 17.67 6
223.1 25.13 8
225.1 44.88 14
227.2 60.47 19
229.2 8.80 3
231.1 5.60 2
235.0 4.67 1
239.0 1.60 1
241.1 46.00 14
243.1 3.40 1
245.0 24.20 8
247.1 14.73 5
250.1 12.60 4
251.1 11.40 4
252.9 2.40 1
255.2 18.46 6
257.1 4.93 2
259.2 16.07 5
263.4 1.60 1
265.0 8.40 3
266.2 4.27 1
269.2 5.00 2
273.2 16.07 5
275.2 4.13 1
276.0 4.13 1
278.2 4.20 1
279.2 12.40 4
287.9 14.27 4
289.4 1.53 1
293.1 5.67 2
295.2 20.20 6
299.1 10.33 3
302.7 7.73 2
309.0 1.40 1
313.2 13.13 4
318.1 2.73 1
319.2 174.34 54
326.2 2.27 1
329.1 1.73 1
337.2 217.47 68
338.1 16.81 5
339.3 1.93 1
346.1 1.40 1
349.4 3.27 1
350.9 2.00 1
354.4 14.73 5
355.2 3207.94 999
356.1 11.93 4
358.2 1.47 1
360.3 2.73 1
373.2 1692.71 527
374.1 142.35 44
375.0 25.87 8
376.5 25.67 8
377.4 1.67 1
379.1 1.73 1
380.2 1.67 1
391.1 22.33 7
391.9 11.06 3
395.0 12.00 4
397.4 1.47 1
400.0 4.27 1
403.9 3.27 1
410.1 2.07 1
411.0 0.93 1
412.1 401.66 125
413.2 3.00 1
419.2 3.13 1
421.1 3.20 1
425.2 0.87 1
429.5 4.40 1
430.2 816.08 254
431.2 72.54 23
432.1 24.20 8
433.0 16.86 5
434.1 7.60 2
438.8 8.20 3
446.1 1.93 1
447.0 4.07 1
448.2 1095.29 341
449.1 157.39 49
449.9 67.80 21
450.8 46.67 15
451.8 38.26 12
452.9 29.00 9
453.9 12.00 4
458.2 24.27 8
459.1 29.87 9
460.0 12.73 4
461.0 9.47 3
461.9 8.87 3
463.1 38.00 12
464.2 9.87 3
465.1 28.93 9
466.1 61.34 19
467.0 20.47 6
468.1 5.27 2
480.5 1.40 1
481.3 2.00 1
483.9 6.67 2
487.6 3.00 1
492.2 5.00 2
504.1 1.00 1
511.0 60.34 19
512.1 12.93 4
516.6 4.67 1
519.0 5.53 2
//
system version 2.2.6-SNAPSHOT