MassBank Record: MSBNK-Nihon_Univ-NU000277
ACCESSION: MSBNK-Nihon_Univ-NU000277
RECORD_TITLE: 3beta,7beta-Dihydroxy-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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK
BBA0039
CH$LINK: INCHIKEY
RUDATBOHQWOJDD-IMRDPUKRSA-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 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0296-9015100000-0e57b7c96b3c92158d0c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
59.14 101325 412
60.14 2345 10
62.11 80780 328
69.10 245825 999
70.10 3440 14
85.07 34886 142
89.10 6084 25
93.11 2557 10
113.03 32110 130
119.04 2907 12
154.99 4548 18
157.14 3527 14
212.08 12004 49
227.20 4686 19
233.15 2294 9
241.21 2647 11
250.14 2736 11
253.21 3160 13
255.23 14147 57
256.23 2569 10
265.14 3443 14
281.24 2858 12
283.26 5774 23
373.27 2650 11
389.26 3642 15
391.28 201570 819
392.28 57193 232
393.29 10756 44
407.27 22982 93
408.28 6607 27
423.31 15563 63
424.31 5031 20
445.29 4027 16
449.28 6954 28
451.33 4122 17
463.30 25476 104
464.31 8085 33
473.28 4867 20
783.56 22616 92
784.57 12215 50
785.57 3964 16
805.55 5483 22
855.58 3515 14
//
system version 2.2.8-SNAPSHOT