ACCESSION: MSBNK-RIKEN_NPDepo-CB000140
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0109000000-3c59a6e4b1a8a85edc52
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  143.4000 140421.7656 23
  143.5000 528414.3750 91
  143.6000 800362.8125 139
  143.7000 953668.1875 166
  143.8000 1000153.7500 174
  143.9000 1030391.0000 179
  144.0000 1010166.3750 175
  144.1000 965822.0625 168
  144.2000 963362.8750 167
  144.3000 820941.0625 142
  144.4000 685531.3125 119
  144.5000 331459.0000 57
  144.6000 162105.6719 27
  144.9000 131421.1406 22
  145.2000 132633.0000 22
  197.4000 132327.1094 22
  197.5000 346730.5938 59
  197.6000 469810.0625 81
  197.7000 491352.6875 85
  197.8000 549133.3750 95
  197.9000 570993.7500 99
  198.0000 632621.6250 109
  198.1000 589477.3125 102
  198.2000 498470.9688 86
  198.3000 463280.1563 80
  198.4000 436172.3438 75
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  209.6000 163799.9219 27
  209.7000 189907.6719 32
  209.8000 210944.4844 35
  209.9000 239958.2969 41
  210.0000 236205.0938 40
  210.1000 229251.6250 39
  210.2000 185836.7656 31
  210.3000 172141.7188 29
  210.4000 162270.4063 27
  340.2000 144575.0000 24
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  343.5000 149540.1094 25
  372.5000 184177.8125 31
  372.6000 298515.4063 51
  372.7000 359943.2813 62
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  372.9000 422030.0938 72
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  373.5000 130021.0547 21
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  382.0000 214815.3281 36
  382.1000 194002.0938 32
  382.2000 175259.5313 29
  382.3000 143963.2344 24
//