ACCESSION: MSBNK-RIKEN_NPDepo-NGA03232
RECORD_TITLE: evodiamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C19H17N3O
COMMENT: Bottle Name:Evodiamine
COMMENT: PRIME Parent Name:Evodiamine
COMMENT: PRIME in-house No.:V0296
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Indoloquinolizidine alkaloids, Indole alkaloids

CH$NAME: evodiamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₁₇N₃O
CH$EXACT_MASS: 303.3668
CH$SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: CAS 518-17-2
CH$LINK: CHEMSPIDER 133343 390624
CH$LINK: INCHIKEY TXDUTHBFYKGSAH-SFHVURJKSA-N
CH$LINK: COMPTOX DTXSID10966123
CH$LINK: PUBCHEM CID:442088

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$SPLASH: splash10-001i-0900000000-47e596eb1215b629a001
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  90.6 1.74 1
  90.7 3.0 2
  90.8 4.78 4
  90.9 6.51 6
  91.0 7.39 7
  91.1 7.28 7
  91.2 6.7 6
  91.3 5.91 5
  91.4 4.62 4
  91.5 2.72 2
  105.5 1.32 1
  105.6 2.61 2
  105.7 4.75 4
  105.8 7.25 7
  105.9 9.28 9
  106.0 10.4 10
  106.1 10.72 10
  106.2 10.22 10
  106.3 8.52 8
  106.4 5.55 5
  106.5 2.31 2
  115.5 1.09 1
  115.6 2.66 2
  115.7 5.1 5
  115.8 8.05 8
  115.9 10.79 10
  116.0 12.55 12
  116.1 12.88 12
  116.2 11.88 11
  116.3 9.84 9
  116.4 6.99 6
  116.5 3.84 3
  116.6 1.34 1
  133.2 0.54 0
  133.3 2.04 2
  133.4 6.26 6
  133.5 14.5 14
  133.6 27.29 27
  133.7 43.83 43
  133.8 62.24 62
  133.9 79.99 79
  134.0 93.78 93
  134.1 100.0 99
  134.2 95.88 95
  134.3 80.4 80
  134.4 55.47 55
  134.5 27.69 27
  134.6 6.42 6
  134.7 0.0 0
  143.5 1.57 1
  143.6 3.53 3
  143.7 6.93 6
  143.8 11.46 11
  143.9 15.87 15
  144.0 18.86 18
  144.1 20.12 20
  144.2 20.05 20
  144.3 18.55 18
  144.4 14.88 14
  144.5 9.25 9
  144.6 3.62 3
  160.4 1.6 1
  160.5 3.45 3
  160.6 6.36 6
  160.7 10.8 10
  160.8 16.69 16
  160.9 22.94 22
  161.0 27.79 27
  161.1 29.7 29
  161.2 27.98 27
  161.3 22.87 22
  161.4 15.48 15
  161.5 7.78 7
  161.6 2.04 2
  170.4 1.19 1
  170.5 3.14 3
  170.6 6.88 6
  170.7 12.66 12
  170.8 20.43 20
  170.9 28.96 28
  171.0 35.88 35
  171.1 39.66 39
  171.2 40.41 40
  171.3 37.9 37
  171.4 30.59 30
  171.5 18.85 18
  171.6 6.98 6
  171.7 0.26 0
//