MassBank Record: NU000382



 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000382
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$LINK: INCHIKEY XKHVNTXVBMJZFA-NVXQPEKPSA-N CH$LINK: LIPIDBANK BBA0021 CH$LINK: PUBCHEM 5283817
AC$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-014l-9116100000-18d437d62f6ed38a49d5 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 59.0495 3.5933 36 62.02251 14.0687 141 69.02702 100 999 69.57609 0.8514 9 73.03199 1.467 15 80.94101 0.6595 7 85.01296 12.3277 123 91.04144 1.1672 12 93.05333 2.9497 29 110.98784 3.2652 33 112.99539 11.2049 112 119.00402 1.5189 15 123.02229 1.4589 15 154.98048 1.4441 14 205.15872 1.1583 12 212.07011 13.3441 133 213.07541 1.9419 19 227.20376 1.4168 14 255.23715 2.9027 29 336.32341 1.1941 12 391.28617 68.8434 688 392.28938 19.561 195 393.29387 3.5396 35 413.27 1.0589 11 423.31022 15.93 159 424.31723 5.0189 50 445.29289 3.6655 37 446.3008 1.0998 11 783.57646 5.5028 55 784.58306 3.0654 31 805.55292 2.0082 20 806.57352 1.1066 11 //