MassBank Record: MSBNK-Nihon_Univ-NU000226
ACCESSION: MSBNK-Nihon_Univ-NU000226
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.01.28)
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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK
BBA0091
CH$LINK: INCHIKEY
BHQCQFFYRZLCQQ-SHFFZNEJSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-9600000000-558b27ca74ba6496e7b2
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
57.94 85844 216
58.95 2651 7
59.95 58140 146
60.96 161897 408
68.06 65986 166
73.16 2749 7
74.16 160015 403
75.17 4209 11
84.26 8425 21
88.34 87625 221
89.35 2627 7
90.38 23220 58
92.29 1831 5
92.39 3254 8
94.36 22121 56
96.36 65469 165
98.38 4820 12
108.50 14979 38
110.52 9448 24
112.53 396586 999
112.73 1402 4
113.54 8920 22
114.55 2584 7
120.63 2754 7
123.53 3216 8
125.54 2428 6
126.66 6656 17
127.69 7286 18
128.67 4537 11
129.75 4372 11
130.63 11905 30
132.55 4673 12
132.64 7375 19
134.56 5265 13
136.57 2163 5
136.74 3577 9
140.75 4006 10
150.79 7092 18
154.80 4035 10
156.93 3030 8
160.89 2832 7
170.87 3594 9
172.82 6418 16
174.83 4004 10
178.86 6005 15
188.88 3323 8
208.92 3425 9
210.93 5559 14
212.03 12049 30
214.89 4006 10
227.18 4320 11
241.21 2595 7
248.96 5419 14
253.22 3543 9
255.24 9291 23
265.16 2815 7
281.26 7009 18
283.28 4512 11
407.29 12500 31
408.29 3571 9
//