ACCESSION: MSBNK-RIKEN_NPDepo-CB000138
RECORD_TITLE: Vinervine; 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, Strychnos alkaloids, Indole alkaloids

CH$NAME: Vinervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₂N₂O₃
CH$EXACT_MASS: 338.4099
CH$SMILES: C/C=C1\CN2CCC34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1c(O)cccc14
CH$IUPAC: InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3+/t12-,15+,20?/m0/s1
CH$LINK: CAS 1963-86-6
CH$LINK: INCHIKEY FAJVFJABOWWACZ-XMOBNUJDSA-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$SPLASH: splash10-000i-0009000000-623775578232a51213bf
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  195.8000 192013.6875 24
  245.0000 179262.7813 22
  264.1000 513286.6875 65
  264.2000 334023.8750 42
  306.4000 906564.6875 117
  306.5000 2247660.2500 292
  306.6000 3801521.2500 494
  306.7000 4415315.0000 574
  306.8000 4403065.5000 573
  306.9000 4582077.0000 596
  307.0000 4140296.0000 538
  307.1000 4027288.0000 524
  307.2000 3680262.7500 478
  307.3000 3736516.7500 486
  307.4000 3315487.0000 431
  307.5000 1800378.5000 233
  307.6000 1265590.2500 164
  307.7000 1366597.5000 177
  307.8000 1308343.6250 169
  307.9000 1426601.8750 185
  308.0000 1287091.8750 166
  308.1000 1446353.0000 187
  308.2000 1395599.5000 180
  308.3000 1120079.8750 145
  308.4000 1167833.2500 151
  308.5000 364025.9375 46
  308.6000 279269.9375 35
  308.7000 294021.0000 37
  308.8000 202764.4688 25
  308.9000 205764.6875 25
  309.0000 218515.6094 27
  309.2000 243517.3906 30
  309.3000 169262.0938 21
  309.4000 219765.7188 27
  336.5000 203014.4844 25
  336.6000 286520.4375 36
  336.7000 330523.5938 42
  336.8000 454782.4375 58
  336.9000 456532.5625 58
  337.0000 312772.3438 39
  337.1000 418529.8125 53
  337.2000 461032.8750 59
  337.3000 264768.9063 33
  337.4000 348274.8438 44
  337.5000 259268.5156 32
  337.6000 247267.6563 31
  337.8000 335773.8750 42
  337.9000 271769.3750 34
  338.0000 218265.5938 27
  338.1000 418529.8125 53
  338.2000 528037.6250 67
  338.3000 1642617.2500 213
  338.4000 4158046.5000 541
  338.5000 6271947.5000 816
  338.6000 7313772.0000 952
  338.7000 7266768.5000 946
  338.8000 7522536.5000 979
  338.9000 7338273.5000 955
  339.0000 7669297.5000 999
  339.1000 7270269.5000 946
  339.2000 7058005.0000 919
  339.3000 6652725.0000 866
  339.4000 6339703.5000 825
  339.5000 4236302.5000 551
  339.6000 3557004.0000 462
  339.7000 3221729.7500 419
  339.8000 3072469.2500 399
  339.9000 2870955.0000 373
  340.0000 3169726.5000 412
  340.1000 3405493.2500 443
  340.2000 3130473.2500 407
  340.3000 2576933.7500 335
  340.4000 2535931.2500 329
  340.5000 1286841.8750 166
  340.6000 882063.1250 114
  340.7000 823808.7500 106
  340.8000 557039.8125 71
  340.9000 416529.6875 53
  341.0000 606293.2500 78
  341.1000 522037.2813 67
  341.2000 517036.9063 66
  341.3000 446531.8750 57
  341.4000 390277.8750 49
  341.5000 231516.5000 29
  353.9000 175762.5313 21
//