ACCESSION: MSBNK-RIKEN_NPDepo-NGA01055
RECORD_TITLE: Nivalidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0190000000-6a8a7b7f597731707419
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  178.5 2.04 2
  178.6 3.15 3
  178.7 5.12 5
  178.8 8.38 8
  178.9 12.49 12
  179.0 16.05 16
  179.1 17.9 17
  179.2 17.87 17
  179.3 16.2 16
  179.4 12.81 12
  179.5 7.96 7
  179.6 3.14 3
  206.7 2.83 2
  206.8 4.57 4
  206.9 6.67 6
  207.0 8.35 8
  207.1 8.99 8
  207.2 8.55 8
  207.3 7.29 7
  207.4 5.38 5
  207.5 3.08 3
  208.7 2.36 2
  208.8 3.79 3
  208.9 5.36 5
  209.0 6.53 6
  209.1 7.06 7
  209.2 7.05 7
  209.3 6.56 6
  209.4 5.37 5
  209.5 3.46 3
  210.7 2.04 2
  210.8 3.47 3
  210.9 5.53 5
  211.0 7.63 7
  211.1 9.01 9
  211.2 9.29 9
  211.3 8.38 8
  211.4 6.33 6
  211.5 3.61 3
  219.7 2.05 2
  219.8 3.26 3
  219.9 4.76 4
  220.0 6.2 6
  220.1 7.2 7
  220.2 7.5 7
  220.3 6.95 6
  220.4 5.5 5
  220.5 3.43 3
  238.4 1.88 1
  238.5 3.36 3
  238.6 5.64 5
  238.7 9.53 9
  238.8 15.53 15
  238.9 22.86 22
  239.0 29.55 29
  239.1 33.75 33
  239.2 34.58 34
  239.3 31.58 31
  239.4 24.52 24
  239.5 14.61 14
  239.6 5.26 5
  239.7 0.18 0
  269.3 1.25 1
  269.4 3.62 3
  269.5 7.03 7
  269.6 11.39 11
  269.7 18.88 18
  269.8 33.21 33
  269.9 54.87 54
  270.0 78.04 77
  270.1 94.49 94
  270.2 100.0 99
  270.3 94.54 94
  270.4 78.22 78
  270.5 52.4 52
  270.6 24.21 24
  270.7 4.12 4
//