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MassBank Record: NU000369

1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000369
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: 1b,3a,7a-Trihydroxy-5b-cholanoic acid
CH$NAME: 1b-Hydroxychenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.287994
CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446934
CH$LINK: INCHIKEY GYUVAHWOVINGNE-RWXZXXAWSA-N
CH$LINK: LIPIDBANK BBA0058
CH$LINK: PUBCHEM CID:5283846

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0000900020-5958a171808a38f6e38c
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  61.9546 7.4459 74
  112.67961 0.6274 6
  263.5957 0.7383 7
  271.79149 0.6445 6
  279.2848 0.7769 8
  299.32985 1.3017 13
  307.66637 0.7841 8
  321.21971 1.2435 12
  335.20542 0.2491 2
  336.86911 0.8196 8
  355.81944 0.9135 9
  361.57876 2.2076 22
  365.06105 1.2945 13
  372.26896 0.9365 9
  384.60439 1.2182 12
  389.2762 5.5552 55
  390.30009 1.606 16
  407.26963 100 999
  408.28119 28.1859 282
  409.28207 4.6331 46
  416.44285 1.8273 18
  418.80337 1.1809 12
  422.33244 1.1203 11
  429.26404 1.0689 11
  430.29031 1.4121 14
  433.41327 0.8217 8
  434.39535 1.1827 12
  439.29773 29.2082 292
  440.32355 8.5343 85
  443.24688 2.6196 26
  446.26702 0.5585 6
  449.29742 20.9691 209
  450.29732 7.9356 79
  458.3492 0.9632 10
  465.23859 2.2292 22
  466.24334 0.4098 4
  467.26192 1.1447 11
  468.84291 0.9964 10
  475.48911 0.8899 9
  481.32835 2.3544 24
  482.33738 1.1867 12
  485.27993 1.4125 14
  486.28009 0.2684 3
  492.26347 0.6837 7
  493.88618 0.7504 7
  497.98092 1.2196 12
  509.27542 1.3587 14
  511.37892 0.7236 7
  517.31322 0.6484 6
  571.1915 1.0837 11
  573.89898 1.2084 12
  578.70919 1.1595 12
  580.99397 0.6843 7
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  595.71738 1.414 14
  599.95378 0.4908 5
  603.9155 2.0695 21
  607.49801 0.5879 6
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  642.69498 1.3414 13
  650.53253 0.1791 2
  664.76891 0.7127 7
  671.33396 0.5999 6
  679.80458 0.6996 7
  681.28047 1.6525 17
  684.48373 0.8009 8
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  784.7515 0.9395 9
  786.56854 1.1233 11
  793.99054 0.812 8
  802.43204 1.1782 12
  810.02897 0.73 7
  815.59026 5.7359 57
  816.54987 3.3164 33
  827.44787 3.099 31
  829.738 1.2179 12
  831.57237 0.6923 7
  832.9835 1.9524 20
  837.56514 10.0688 101
  838.55465 5.7481 57
  847.21204 0.5827 6
  851.54022 5.1221 51
  857.60439 1.2192 12
  861.5438 0.7184 7
  863.18788 2.431 24
  870.07539 0.7639 8
  872.35411 0.8492 8
  878.75385 1.0376 10
  879.57512 1.2044 12
  883.70477 2.2244 22
  889.00344 0.8041 8
  895.53441 2.7505 27
  902.56726 0.6955 7
  904.53359 1.2463 12
  908.52597 0.7555 8
  916.43005 0.9091 9
  917.98283 0.8382 8
  919.93013 2.7976 28
  927.12975 0.9116 9
  929.82337 0.9117 9
  937.5487 0.7324 7
  942.97003 1.5723 16
  954.95199 1.0503 10
  958.41537 2.0574 21
  966.03858 0.8226 8
  994.75067 0.7714 8
  996.53589 2.7398 27
//

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