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MassBank Record: MSBNK-MSSJ-MSJ00418

3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00418
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS; POSITIVE
DATE: 2021.02.06
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-O-Acetyl-16alpha-hydroxytrametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Bile acid
CH$FORMULA: C32H50O5
CH$EXACT_MASS: 514.36583
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS 168293-13-8
CH$LINK: CHEMSPIDER 8133745
CH$LINK: INCHIKEY SRDNLMOBFKJOSD-COLBUHOESA-N
CH$LINK: PUBCHEM CID:9958136

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-000j-5000190500-809b06dceba24b788289
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  437.3397 386 47
  497.3607 1490 183
  498.3646 484 59
  515.3718 834 102
  516.3753 275 34
  537.3518 8135 999
  537.8546 647 79
  538.3565 2670 328
  539.3602 434 53
  794.5369 2858 351
  795.0383 2928 360
  795.5403 1620 199
  796.0422 614 75
  1051.7220 1762 216
  1052.2230 1083 133
  1052.7250 1455 179
  1062.7140 931 114
  1063.2150 1292 159
  1063.7170 936 115
  1064.2180 458 56
//

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