MassBank Record: MSBNK-Nihon_Univ-NU000381
ACCESSION: MSBNK-Nihon_Univ-NU000381
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-03fr-9702000000-492b3d73990cc792f70a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.04919 5.9184 59
62.02218 8.2946 83
69.02666 26.3961 264
73.05677 1.2039 12
75.03314 73.9648 739
75.54928 0.5559 6
76.03638 2.2162 22
85.01252 7.5641 76
89.04555 1.7374 17
91.04096 1.568 16
93.05284 1.5944 16
110.98726 2.0298 20
113.00106 100 999
113.63449 0.5467 5
113.99904 2.1016 21
115.00141 1.0198 10
119.0034 1.142 11
123.02165 1.2941 13
129.027 1.8842 19
162.98856 1.9479 19
178.97298 1.7614 18
212.06901 7.8203 78
213.0743 1.4454 14
226.98055 2.693 27
255.23583 1.5195 15
391.28413 31.3545 313
392.28734 8.93 89
393.29183 1.4816 15
423.30802 9.1786 92
424.31502 2.9575 30
489.28092 2.104 21
587.42643 1.1686 12
783.57239 2.5262 25
784.57898 1.2821 13
//
system version 2.2.8-SNAPSHOT