MassBank Record: MSBNK-Nihon_Univ-NU000392
ACCESSION: MSBNK-Nihon_Univ-NU000392
RECORD_TITLE: 2b,3a,12a-Trihydroxy-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$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(27)24(16,17)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$LINK: CHEMSPIDER
4446950
CH$LINK: INCHIKEY
JVRPXPQFLWKXPC-WLZJUEHXSA-N
CH$LINK: LIPIDBANK
BBA0076
CH$LINK: PUBCHEM
CID:5283862
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: splash10-066r-9110600000-a30ef3ad5def56a56caa
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
62.01988 5.98 60
69.02898 100 999
69.51912 1.2345 12
85.00937 3.9201 39
112.99688 12.7837 128
154.97394 3.3037 33
212.06976 6.6722 67
213.07504 1.2949 13
255.22641 1.4415 14
298.94468 4.4366 44
407.28421 58.2476 582
408.28387 16.4435 164
409.28476 2.7242 27
461.28351 3.2422 32
462.29665 1.0016 10
815.56862 3.3764 34
816.56184 1.7563 18
837.54184 3.1773 32
838.54833 1.7807 18
//
system version 2.2.8-SNAPSHOT