ACCESSION: MSBNK-MSSJ-MSJ00421
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.02.18
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 515.37310
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0362900000-95032a91b0a7c93558d6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  95.0862 1.18 16
  107.0862 0.88 12
  109.1019 1.55 21
  119.0861 0.70 10
  121.1017 2.48 34
  123.1174 1.38 19
  133.1017 0.85 12
  135.1173 1.91 26
  145.1017 0.91 13
  147.1173 0.87 12
  149.1330 0.81 11
  159.1173 1.81 25
  161.1329 1.16 16
  163.1486 1.04 14
  171.1173 1.01 14
  173.1328 2.98 41
  175.1485 1.80 25
  179.1435 0.79 11
  185.1329 1.32 18
  187.1484 5.06 70
  189.1642 1.50 21
  199.1485 1.61 22
  201.1642 1.48 20
  213.1641 3.43 47
  215.1798 1.98 27
  227.1797 2.48 34
  229.1953 2.14 29
  239.1797 1.19 16
  241.1953 2.36 32
  243.2110 1.30 18
  253.1953 1.56 21
  255.2108 3.02 41
  295.2414 33.21 456
  296.2498 1.87 26
  315.2316 2.37 33
  329.2471 1.84 25
  341.2470 1.79 25
  355.2625 7.30 100
  394.2856 2.47 34
  395.2935 2.42 33
  419.3296 5.89 81
  437.3392 72.71 999
  515.3896 2.65 36
//