MassBank Record: MSBNK-MSSJ-MSJ00421
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
//