MassBank Record: MSBNK-MSSJ-MSJ00417
ACCESSION: MSBNK-MSSJ-MSJ00417
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2020.12.17
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 455.35307
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4r-0004900000-2e6ac6b18b6ccf73f2ab
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
44.9979 0.0414 8
71.0135 0.02656 5
95.0499 0.02452 5
97.0656 0.68928 128
120.0577 0.04046 7
269.1908 0.19648 36
295.2066 0.28773 53
309.2225 0.30329 56
311.2378 0.13102 24
323.2381 0.10366 19
339.2692 2.14767 398
355.2642 0.2958 55
373.2746 0.68509 127
385.2744 0.11034 20
425.3056 1.46839 272
435.3261 0.14371 27
437.3419 0.5622 104
455.3524 5.39444 999
//