ACCESSION: MSBNK-RIKEN_NPDepo-NGA01056
RECORD_TITLE: Nivalidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Amaryllidaceae alkaloids

CH$NAME: Nivalidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₁₉NO₂
CH$EXACT_MASS: 269.3465
CH$SMILES: COc1ccc2c(c1O)-c1ccccc1CCN(C)C2
CH$IUPAC: InChI=1S/C17H19NO2/c1-18-10-9-12-5-3-4-6-14(12)16-13(11-18)7-8-15(20-2)17(16)19/h3-8,19H,9-11H2,1-2H3
CH$LINK: CAS 18126-83-5
CH$LINK: CHEMSPIDER 30147
CH$LINK: INCHIKEY ZGZXDJPQXTUPSG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60171088
CH$LINK: PUBCHEM CID:32523

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$SPLASH: splash10-00di-0090000000-4ebd468fea3302fda416
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  238.7 2.41 2
  238.8 4.24 4
  238.9 6.59 6
  239.0 8.62 8
  239.1 9.71 9
  239.2 9.78 9
  239.3 8.92 8
  239.4 7.05 7
  239.5 4.33 4
  239.6 1.64 1
  269.3 0.9 0
  269.4 2.8 2
  269.5 5.88 5
  269.6 10.9 10
  269.7 20.1 20
  269.8 35.79 35
  269.9 57.31 57
  270.0 79.42 79
  270.1 95.08 94
  270.2 100.0 99
  270.3 93.4 93
  270.4 75.67 75
  270.5 49.31 49
  270.6 21.93 21
  270.7 3.07 3
//