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MassBank Record: NU000382

2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

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

ACCESSION: NU000382
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid
CH$NAME: LMST04010021
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$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]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446905
CH$LINK: INCHIKEY XKHVNTXVBMJZFA-HATFSDQTSA-N
CH$LINK: LIPIDBANK BBA0021
CH$LINK: PUBCHEM CID:5283817

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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-014l-9116100000-18d437d62f6ed38a49d5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.0495 3.5933 36
  62.02251 14.0687 141
  69.02702 100 999
  69.57609 0.8514 9
  73.03199 1.467 15
  80.94101 0.6595 7
  85.01296 12.3277 123
  91.04144 1.1672 12
  93.05333 2.9497 29
  110.98784 3.2652 33
  112.99539 11.2049 112
  119.00402 1.5189 15
  123.02229 1.4589 15
  154.98048 1.4441 14
  205.15872 1.1583 12
  212.07011 13.3441 133
  213.07541 1.9419 19
  227.20376 1.4168 14
  255.23715 2.9027 29
  336.32341 1.1941 12
  391.28617 68.8434 688
  392.28938 19.561 195
  393.29387 3.5396 35
  413.27 1.0589 11
  423.31022 15.93 159
  424.31723 5.0189 50
  445.29289 3.6655 37
  446.3008 1.0998 11
  783.57646 5.5028 55
  784.58306 3.0654 31
  805.55292 2.0082 20
  806.57352 1.1066 11
//

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