ACCESSION: MSBNK-Nihon_Univ-NU000593
RECORD_TITLE: 3a,6a,7b-(OH)3-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 V
DATE: 2018.02.20
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-99-90. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: 3a,6a,7b-(OH)3-5a-cholanic acid
CH$NAME: 3a,6a,7b-Trihydroxy-5a-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,20+,21-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446947
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-VAWXASQTSA-N
CH$LINK: LIPIDBANK BBA0073
CH$LINK: PUBCHEM CID:5283859

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4i-1044910141-7781fe5e6a0a911eaad9
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  69.00 10 100
  96.97 20 203
  209.08 2 22
  253.21 6 58
  255.24 13 131
  256.25 2 24
  265.15 20 200
  267.20 2 22
  281.25 8 84
  283.27 7 70
  293.18 24 244
  297.19 4 44
  305.31 3 27
  309.18 12 118
  311.17 19 191
  312.18 3 29
  315.13 3 34
  317.17 3 30
  325.19 17 170
  326.20 3 32
  337.21 8 79
  339.22 17 167
  340.22 3 31
  354.37 6 56
  379.16 2 21
  407.27 100 999
  408.29 29 287
  409.29 6 55
  420.62 3 25
  425.34 3 26
  443.26 9 90
  444.29 2 24
  455.05 5 47
  465.25 15 148
  466.28 2 24
  467.27 4 38
  489.08 3 34
  505.52 3 28
  513.12 8 80
  519.48 5 50
  521.61 2 21
  534.61 2 24
  599.85 3 26
  641.04 3 30
  643.00 4 42
  651.01 5 46
  655.86 3 26
  669.14 2 21
  701.80 3 29
  710.33 2 23
  715.88 2 21
  732.49 7 67
  755.66 2 24
  763.53 2 24
  777.02 3 32
  778.26 3 32
  787.39 3 33
  797.56 2 25
  815.57 25 249
  816.58 14 135
  837.59 6 57
  838.59 3 29
  841.84 2 23
  851.58 3 32
  853.65 5 51
  857.30 3 27
  873.57 3 28
  881.22 5 46
  886.33 2 22
  895.56 8 77
  899.74 3 31
  903.70 2 20
  925.06 3 25
  948.14 2 22
  956.66 8 79
  969.78 2 23
  973.22 2 21
  979.03 2 23
  988.59 4 36
//