MassBank Record: MSBNK-RIKEN_NPDepo-NGA01515
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01515
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Yohimbinoid alkaloids, Indole alkaloids
CH$NAME: Yohimbic acid
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H24N2O3
CH$EXACT_MASS: 340.4259
CH$SMILES: O=C(O)[C@H]1[C@@H](O)CCC2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11?,14-,16-,17-,18+/m0/s1
CH$LINK: CAS
522-87-2 207801-27-2
CH$LINK: CHEMSPIDER
65106
CH$LINK: INCHIKEY
AADVZSXPNRLYLV-COAIYVANSA-N
CH$LINK: PUBCHEM
CID:44657667
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0409000000-08af6bd376c1f490d0e2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
143.4 1.49 1
143.5 3.19 3
143.6 6.03 6
143.7 10.45 10
143.8 16.45 16
143.9 23.1 23
144.0 28.64 28
144.1 31.5 31
144.2 31.14 31
144.3 27.69 27
144.4 21.27 21
144.5 12.81 12
144.6 4.85 4
144.7 0.42 0
197.5 1.35 1
197.6 2.51 2
197.7 4.4 4
197.8 7.33 7
197.9 11.13 11
198.0 14.89 14
198.1 17.4 17
198.2 17.86 17
198.3 16.08 16
198.4 12.26 12
198.5 7.22 7
198.6 2.62 2
340.3 0.42 0
340.4 1.65 1
340.5 4.1 4
340.6 7.9 7
340.7 14.28 14
340.8 25.99 25
340.9 44.64 44
341.0 67.16 67
341.1 86.94 86
341.2 98.69 98
341.3 100.0 99
341.4 88.93 88
341.5 65.0 64
341.6 34.44 34
341.7 9.13 9
341.8 0.0 0
//
system version 2.2.8-SNAPSHOT