MassBank Record: MSBNK-Metabolon-MT000095
ACCESSION: MSBNK-Metabolon-MT000095
RECORD_TITLE: Taurochenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 498.3; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Taurochenodeoxycholic acid
CH$NAME: taurochenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Taurine conjugates
CH$FORMULA: C26H45NO6S
CH$EXACT_MASS: 499.29676
CH$SMILES: C(C(C(C1(C)4)([H])CCC1([H])C(C(O)3)(C(CC4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
CH$LINK: CAS
6009-98-9
CH$LINK: HMDB
HMDB00951
CH$LINK: KEGG
C05465
CH$LINK: LIPIDMAPS
LMST05040005
CH$LINK: INCHIKEY
BHTRKEVKTKCXOH-BJLOMENOSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 498.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-02ar-0006900000-53366e607f8bd2e50783
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
165.2 0.3 3
178.1 1.8 18
208.3 1.1 11
234.2 1.0 10
245.3 1.0 10
258.4 0.2 2
259.3 0.1 1
261.2 2.2 22
263.3 0.2 2
275.4 0.2 2
276.3 1.9 19
277.4 0.2 2
278.4 1.2 12
286.1 0.3 3
288.4 0.1 1
290.3 2.9 29
291.2 0.8 8
292.4 3.7 37
293.3 0.7 7
295.1 0.2 2
298.3 0.2 2
299.3 1.5 15
300.4 1.0 10
301.4 2.6 26
302.7 5.1 51
304.3 0.9 9
311.6 1.2 12
312.3 0.4 4
314.2 5.5 55
315.0 3.2 32
316.3 5.4 54
317.6 2.0 20
325.5 0.3 3
326.4 0.2 2
328.4 0.4 4
330.3 8.1 81
331.3 1.2 12
335.2 0.2 2
337.3 1.8 18
339.4 0.9 9
342.3 4.9 49
343.5 3.4 34
344.4 1.5 15
345.3 1.3 13
347.3 1.4 14
349.2 0.1 1
350.3 0.1 1
352.4 1.6 16
353.3 8.1 81
354.4 4.8 48
355.3 24.4 244
356.3 6.8 68
357.3 7.5 75
358.4 1.4 14
360.5 0.2 2
361.1 0.3 3
362.4 0.2 2
364.2 0.1 1
366.3 2.3 23
367.4 1.2 12
368.3 5.5 55
369.7 2.6 26
370.3 6.7 67
371.3 5.6 56
372.3 48.5 485
373.4 26.1 261
374.4 8.4 84
375.4 3.8 38
376.4 1.5 15
378.5 2.0 20
380.3 0.3 3
381.4 0.1 1
382.2 1.6 16
384.3 14.2 142
385.4 6.1 61
386.3 83.5 834
387.4 26.5 265
388.3 0.4 4
389.3 0.7 7
390.3 1.7 17
391.4 8.0 80
392.1 2.3 23
392.7 0.3 3
394.4 0.1 1
395.4 0.2 2
396.3 19.3 193
397.4 6.0 60
398.4 20.6 206
399.4 7.9 79
400.4 0.5 5
402.3 2.4 24
403.6 4.4 44
404.4 4.0 40
405.3 1.1 11
406.5 3.0 30
408.2 0.2 2
411.7 0.3 3
412.4 0.6 6
413.2 0.7 7
414.3 100.0 999
415.4 28.1 281
416.4 52.6 525
417.4 19.7 197
426.4 0.8 8
430.4 1.2 12
431.2 1.1 11
432.3 77.2 771
433.4 23.4 234
434.3 25.6 256
435.4 6.0 60
438.2 0.6 6
454.1 0.1 1
456.4 0.1 1
466.4 0.5 5
467.3 0.5 5
468.1 2.6 26
470.3 0.2 2
471.2 0.5 5
480.3 79.6 795
481.3 25.9 259
482.3 0.3 3
483.6 0.3 3
496.3 0.1 1
498.3 76.1 760
499.4 17.2 172
//