MassBank Record: MSBNK-Nihon_Univ-NU000400
ACCESSION: MSBNK-Nihon_Univ-NU000400
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2014.12.05)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
CH$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER
4446982
CH$LINK: INCHIKEY
IMMADCCLTPCOKH-HNWZYOJHSA-N
CH$LINK: LIPIDBANK
BBA0115
CH$LINK: PUBCHEM
CID:5283894
AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-2224900040-f64401b03538fe4bc4ef
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
51.77252 1.2663 13
51.94687 1.5666 16
52.40756 0.492 5
56.95636 4.5482 45
57.92739 0.8195 8
58.93832 1.0921 11
59.8894 1.2398 12
61.91649 5.2712 53
63.89222 1.8272 18
68.96681 10.3348 103
70.95128 0.9719 10
72.96884 1.7197 17
78.86015 1.3119 13
79.90111 3.8822 39
80.85865 0.9455 9
80.98073 0.7668 8
82.99491 2.8715 29
84.97392 3.1583 32
88.97383 0.4453 4
92.98577 0.7768 8
95.00469 2.5038 25
96.91742 3.1886 32
98.96648 0.6339 6
105.03023 1.5267 15
107.01617 2.228 22
109.03296 4.2851 43
110.002 1.0344 10
111.0126 4.1402 41
112.95358 9.6912 97
115.96318 1.409 14
119.01867 0.9169 9
121.04092 1.5999 16
123.05399 4.5056 45
125.03086 0.9068 9
128.99157 1.956 20
133.0479 2.0526 21
135.06186 1.6862 17
141.05423 0.9134 9
143.0147 0.5355 5
147.06195 1.0324 10
149.08511 1.2233 12
151.05684 0.9546 10
153.11444 0.5255 5
154.95834 1.2511 12
159.974 0.538 5
161.07947 0.663 7
163.09846 0.5958 6
166.98359 2.3239 23
168.97776 0.727 7
173.00155 1.756 18
174.09654 0.5155 5
175.10137 0.8469 8
177.11967 1.12 11
179.14164 0.5505 5
181.09573 0.816 8
183.00457 2.526 25
187.00537 0.7827 8
191.13899 0.6359 6
193.15719 2.9691 30
197.126 0.698 7
197.96275 1.1375 11
199.15048 0.909 9
205.15923 4.5169 45
206.15666 0.8494 8
207.17348 3.3447 33
208.17579 0.4996 5
210.98312 1.276 13
217.14892 0.8091 8
226.97666 0.5655 6
231.17825 1.9387 19
233.16297 6.375 64
234.16302 1.166 12
235.17424 1.0733 11
241.14999 0.457 5
243.16774 0.663 7
247.17285 0.6291 6
248.96442 14.0178 140
249.96978 1.1815 12
255.22464 0.5801 6
257.18685 0.6343 6
259.21349 0.8725 9
261.18141 1.0839 11
265.19714 0.4887 5
269.19513 1.3322 13
271.2102 3.7592 38
272.21082 0.7082 7
273.22303 1.5438 15
275.21396 0.5604 6
281.22023 0.8079 8
283.22019 1.1831 12
285.21729 0.7294 7
287.20141 1.5804 16
288.21106 0.5489 5
289.22248 2.9747 30
290.22564 0.5886 6
291.22047 0.5817 6
295.2168 0.6347 6
297.28615 1.9028 19
298.29299 0.4409 4
299.23017 1.3374 13
301.21121 1.1976 12
302.23492 0.4969 5
307.22453 1.4733 15
308.217 0.5925 6
309.2318 1.5149 15
311.22482 1.0972 11
313.2451 1.7823 18
315.24052 1.3484 13
317.25278 0.5875 6
323.24317 3.5324 35
324.23994 0.8639 9
325.22762 6.727 67
326.23808 1.5879 16
327.23946 1.2586 13
329.24681 1.5488 15
331.24956 1.0684 11
339.23448 2.1596 22
341.25645 14.9457 149
342.25879 4.2897 43
343.26259 6.3988 64
344.2788 1.3992 14
345.25271 1.3567 14
347.25957 0.7758 8
351.22445 1.4226 14
352.24131 0.6275 6
353.21533 0.5757 6
357.24738 6.0416 60
358.25061 1.5581 16
359.26641 10.3384 103
360.27246 2.8507 28
361.26872 1.1418 11
362.27757 0.4876 5
363.27659 0.3937 4
367.22997 0.9228 9
369.24299 1.0842 11
373.27416 1.7579 18
375.29224 6.4116 64
376.29761 1.603 16
377.30432 0.4596 5
379.28734 0.9007 9
381.22953 0.6828 7
385.24445 1.019 10
386.26305 0.4808 5
387.2598 2.347 23
389.25715 0.9342 9
391.28296 2.5662 26
392.28616 1.0647 11
393.30233 1.0228 10
395.23317 0.9033 9
403.25228 2.6705 27
404.25886 0.9361 9
405.26668 6.3664 64
406.26388 1.5066 15
407.22663 6.3414 63
408.23815 2.0589 21
409.239 2.3486 23
410.25301 0.5802 6
413.24267 0.3847 4
417.20564 0.7526 8
421.2722 2.5687 26
422.25256 0.5987 6
423.28256 100 999
424.27739 29.3404 293
425.27339 11.2263 112
426.24623 2.0743 21
427.25672 3.5524 35
427.82946 0.1638 2
428.24402 0.7423 7
429.26909 0.6441 6
431.23722 0.483 5
441.26923 1.2635 13
443.23984 1.0219 10
445.26458 10.2929 103
446.26001 3.083 31
447.21916 1.7985 18
448.21677 0.4841 5
450.32788 1.0521 11
455.30661 1.9993 20
457.27048 0.6135 6
459.27647 3.5021 35
460.27479 1.1306 11
463.25087 1.8841 19
464.2535 0.928 9
465.25721 0.3608 4
477.28328 1.398 14
479.24233 0.5259 5
481.25711 1.6967 17
482.2402 0.5403 5
483.26316 0.5897 6
485.28637 3.485 35
486.29956 1.1313 11
487.28778 0.6379 6
499.17207 4.8788 49
500.1601 1.4454 14
501.21508 0.4411 4
521.26902 1.8634 19
527.19275 1.5193 15
535.52038 0.8652 9
543.25372 0.3665 4
559.24903 0.6029 6
565.24405 0.786 8
649.50758 1.6639 17
650.51429 0.7861 8
677.54511 1.6985 17
678.55796 0.8343 8
848.56792 0.5818 6
869.55435 45.6421 456
870.54519 24.3419 243
871.554 8.7586 87
872.56339 2.5844 26
873.59078 0.7491 7
891.53604 8.8347 88
892.53932 4.6456 46
893.54318 1.5086 15
894.56522 0.5938 6
913.50712 4.6456 46
914.50487 2.6352 26
915.53883 0.9512 10
935.51137 1.4722 15
936.50303 1.08 11
955.49908 0.8466 8
//
