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MassBank Record: NU000374

1b,3a,12a-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: NU000374
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446938
CH$LINK: INCHIKEY DAKYVYUAVGJDRK-FPUZENINSA-N
CH$LINK: LIPIDBANK BBA0063
CH$LINK: PUBCHEM CID:5283850

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$SPLASH: splash10-0a4i-0001900010-9a6b28b61b0802c3722f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.01551 0.673 7
  61.96656 4.0442 40
  71.03334 0.4984 5
  79.94184 0.7415 7
  80.89872 0.2846 3
  83.03355 0.7763 8
  96.94192 3.6263 36
  183.01004 1.254 13
  233.14713 0.4965 5
  309.18214 0.2648 3
  311.17502 0.7109 7
  317.25506 0.3707 4
  325.25129 2.198 22
  325.81486 0.3128 3
  326.25116 0.7631 8
  327.26323 1.263 13
  339.20458 0.6698 7
  343.26533 10.1366 101
  344.27062 1.8571 19
  345.28834 1.5515 15
  361.27178 0.9194 9
  369.24619 0.2841 3
  371.27611 0.3581 4
  372.28746 0.1349 1
  375.29554 1.0024 10
  376.28949 0.2807 3
  387.2517 0.4411 4
  389.28394 1.1625 12
  405.25859 0.5504 5
  407.278 100 999
  408.27769 30.5964 306
  409.29052 4.597 46
  412.97105 0.2653 3
  421.28828 0.5549 6
  443.25649 2.5478 25
  444.2621 0.7968 8
  445.25642 0.6332 6
  446.28919 0.1747 2
  449.28226 0.1264 1
  465.24897 3.5558 36
  466.25376 0.8539 9
  467.24689 1.1354 11
  468.21558 0.2612 3
  470.28376 0.4716 5
  471.28117 0.1419 1
  492.27481 0.372 4
  815.63602 3.863 39
  816.57885 2.5887 26
  837.5784 5.2703 53
  838.5509 2.9558 30
  851.5886 0.8381 8
  852.55198 0.4697 5
  853.58478 0.4131 4
  854.63543 0.4181 4
  875.5749 0.3977 4
  895.49747 0.6291 6
  896.55595 0.5454 5
  897.50911 0.6077 6
  898.53344 0.4078 4
//

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