MassBank Record: MSBNK-Nihon_Univ-NU000237
ACCESSION: MSBNK-Nihon_Univ-NU000237
RECORD_TITLE: 3beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.20)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.
CH$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK
BBA0006
CH$LINK: INCHIKEY
SMEROWZSTRWXGI-XBESLWPFSA-N
AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0cdi-9111000000-21c7737b825fe894e421
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
58.04 2095 9
59.07 245661 999
60.08 5664 23
62.05 92074 374
69.05 218324 888
70.05 2757 11
85.03 63379 258
89.06 9035 37
93.07 4345 18
111.00 3521 14
113.01 40382 164
119.01 5980 24
121.05 3843 16
123.03 3143 13
131.01 3626 15
141.03 5701 23
143.12 2672 11
154.99 3283 13
157.13 5981 24
171.15 3225 13
212.08 22154 90
213.08 2961 12
221.16 2925 12
227.20 4823 20
230.99 2439 10
233.16 2482 10
241.22 3106 13
250.15 3121 13
253.21 3215 13
255.23 13840 56
256.23 2584 11
280.98 2185 9
283.26 8516 35
375.29 77788 316
376.29 22378 91
377.30 3452 14
407.32 6466 26
751.60 3820 16
//
system version 2.2.8-SNAPSHOT