MassBank Record: CB000140



 Yohimbic acid; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000140
RECORD_TITLE: Yohimbic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 340.42588 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: PUBCHEM CID:65106 CH$LINK: INCHIKEY AADVZSXPNRLYLV-COAIYVANSA-N
AC$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 75 198.5000 259889.0938 44 209.6000 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 24 340.3000 340036.0313 58 340.4000 2127328.5000 371 340.5000 4010321.0000 701 340.6000 5065573.5000 886 340.7000 5406244.5000 946 340.8000 5708772.5000 999 340.9000 5489038.5000 960 341.0000 5352299.0000 936 341.1000 5138837.0000 899 341.2000 5040442.0000 881 341.3000 4637389.5000 811 341.4000 4336981.0000 758 341.5000 3088750.2500 540 341.6000 2330037.0000 407 341.7000 2320166.0000 405 341.8000 2115444.7500 369 341.9000 2145117.2500 374 342.0000 2124010.5000 371 342.1000 2162930.5000 377 342.2000 2125257.7500 371 342.3000 2009425.6250 350 342.4000 1927290.6250 336 342.5000 948138.2500 165 342.6000 530249.5625 91 342.7000 524319.8125 90 342.8000 455620.7500 78 342.9000 415464.9688 71 343.0000 444620.0625 76 343.1000 456009.0000 78 343.2000 508518.5938 88 343.3000 345624.6563 59 343.4000 304386.4375 52 343.5000 149540.1094 25 372.5000 184177.8125 31 372.6000 298515.4063 51 372.7000 359943.2813 62 372.8000 384121.5313 66 372.9000 422030.0938 72 373.0000 429854.2188 74 373.1000 399016.6563 68 373.2000 375085.5625 64 373.3000 310669.2500 53 373.4000 310186.8125 53 373.5000 130021.0547 21 381.6000 153846.2813 25 381.7000 196684.6250 33 381.8000 230440.0156 39 381.9000 225733.7188 38 382.0000 214815.3281 36 382.1000 194002.0938 32 382.2000 175259.5313 29 382.3000 143963.2344 24 //