MassBank Record: MSBNK-MSSJ-MSJ00418
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
//
system version 2.2.6-SNAPSHOT