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MassBank Record: NU000471

3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000471
RECORD_TITLE: 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446910
CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N
CH$LINK: LIPIDBANK BBA0026
CH$LINK: COMPTOX DTXSID50415286

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-4910000000-73efa89e0f60efa3b541
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  59.16751 0.7553 8
  62.1343 2.5916 26
  63.18844 0.1432 1
  69.12568 30.3699 303
  70.1274 0.3982 4
  73.13353 0.193 2
  75.12607 17.7202 177
  75.29104 0.053 1
  76.12789 0.4808 5
  77.12594 0.1351 1
  85.12449 1.0745 11
  89.06958 0.0715 1
  89.11552 0.7 7
  93.11948 0.4473 4
  99.08411 0.2547 3
  113.04853 100 999
  113.31843 0.7522 8
  113.69043 1.9307 19
  114.04711 2.5658 26
  114.263 0.6358 6
  115.04765 0.4751 5
  129.05993 0.5302 5
  145.03957 0.2425 2
  153.05723 1.4755 15
  154.99863 0.357 4
  157.14766 0.1697 2
  167.01141 1.5864 16
  173.02237 0.2853 3
  180.99308 0.1796 2
  181.98036 0.1881 2
  194.99978 0.2001 2
  197.97175 0.1923 2
  199.02959 0.1548 2
  205.16693 0.1837 2
  210.98689 0.4422 4
  212.07743 2.2605 23
  213.08223 0.3111 3
  226.98232 1.347 13
  241.21685 0.1624 2
  244.98607 0.182 2
  248.95869 9.6247 96
  249.96529 0.5283 5
  251.01804 0.1947 2
  255.23314 0.6863 7
  264.99051 0.1634 2
  283.26291 0.2861 3
  300.06994 0.2052 2
  302.97576 0.2125 2
  346.96102 0.157 2
  384.93605 2.0019 20
  391.28416 5.9417 59
  392.29255 1.7468 17
  392.57079 0.1061 1
  393.30148 0.3044 3
  423.31516 0.6568 7
  424.31466 0.1699 2
  489.28846 0.5324 5
  490.29807 0.142 1
  499.16278 0.2023 2
  505.28505 0.3971 4
  520.91848 0.5384 5
  527.26454 0.3198 3
  604.37559 0.2209 2
  649.51966 0.198 2
  677.54503 0.2168 2
//

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