MassBank Record: MSBNK-MSSJ-MSJ00406
ACCESSION: MSBNK-MSSJ-MSJ00406
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.02.01
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$NAME: Trametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Triterpenoid
CH$FORMULA: C30H48O3
CH$EXACT_MASS: 456.36035
CH$SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
CH$IUPAC: InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1
CH$LINK: CAS
24160-36-9
CH$LINK: CHEMSPIDER
10193870
CH$LINK: INCHIKEY
NBSBUIQBEPROBM-GIICLEHTSA-N
CH$LINK: PUBCHEM
CID:12309443
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 457.36762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0010900000-57ba69d00db5cb5375f4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
229.1968 0.4952 32
241.1969 0.2162 14
247.2075 1.3145 84
255.2126 0.1574 10
259.2075 0.6455 41
273.2231 0.2483 16
287.2388 0.1862 12
295.2437 0.7629 49
297.2594 0.1966 13
313.2542 0.749 48
315.2698 0.1823 12
317.2491 0.3273 21
331.2647 0.2686 17
393.3526 0.4846 31
403.337 0.2225 14
411.3632 0.8168 52
421.3476 1.6364 105
439.3579 6.5038 417
457.3594 15.5859 999
//