MassBank Record: MSBNK-MSSJ-MSJ00404
ACCESSION: MSBNK-MSSJ-MSJ00404
RECORD_TITLE: Trametenolic acid; ESI-QTOF; MS; POSITIVE
DATE: 2020.12.14
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: CHEMBL 387689
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 MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-0a6r-0000910706-fb7ff708394beb736d14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
439.356 150.655 240
440.3596 46.275 74
457.3661 88.771 141
479.348 627.263 999
480.3521 181.926 290
481.3558 31.9 51
501.3307 186.159 296
502.3345 57.261 91
707.53 286.339 456
708.0315 276.521 440
708.5333 142.672 227
709.0351 49.71 79
718.5216 69.194 110
719.023 67.753 108
719.525 36.885 59
935.7102 65.824 105
936.713 50.786 81
946.7023 112.812 180
947.2038 149.659 238
947.7055 99.913 159
948.2069 44.802 71
957.6934 100.457 160
958.195 106.633 170
958.6967 84.195 134
//
system version 2.2.8-SNAPSHOT