ACCESSION: MSBNK-RIKEN_NPDepo-NGA01053
RECORD_TITLE: Nivalidine; 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: 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$SPLASH: splash10-004i-0930000000-210671a71b0bfca3d431
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  177.6 2.39 2
  177.7 4.39 4
  177.8 7.55 7
  177.9 11.03 11
  178.0 13.59 13
  178.1 14.61 14
  178.2 14.6 14
  178.3 14.49 14
  178.4 14.79 14
  178.5 16.05 16
  178.6 20.28 20
  178.7 30.62 30
  178.8 48.49 48
  178.9 70.55 70
  179.0 89.69 89
  179.1 100.0 99
  179.2 99.93 99
  179.3 89.75 89
  179.4 69.17 69
  179.5 41.17 41
  179.6 15.04 15
  179.7 0.63 0
  180.6 2.62 2
  180.7 3.9 3
  180.8 6.51 6
  180.9 9.99 9
  181.0 13.09 13
  181.1 14.66 14
  181.2 14.53 14
  181.3 13.05 13
  181.4 10.21 10
  181.5 6.23 6
  181.6 2.34 2
  195.6 4.3 4
  195.7 6.83 6
  195.8 11.6 11
  195.9 17.09 17
  196.0 21.13 21
  196.1 22.76 22
  196.2 22.37 22
  196.3 20.16 20
  196.4 15.63 15
  196.5 9.19 9
  196.6 3.15 3
  206.5 2.34 2
  206.6 3.41 3
  206.7 5.63 5
  206.8 9.39 9
  206.9 13.87 13
  207.0 17.39 17
  207.1 18.76 18
  207.2 17.93 17
  207.3 15.38 15
  207.4 11.45 11
  207.5 6.78 6
  207.6 2.77 2
  208.7 2.87 2
  208.8 5.01 5
  208.9 7.95 7
  209.0 10.43 10
  209.1 11.52 11
  209.2 11.23 11
  209.3 9.92 9
  209.4 7.68 7
  209.5 4.7 4
  209.6 1.88 1
  210.6 1.99 1
  210.7 3.08 3
  210.8 5.15 5
  210.9 8.13 8
  211.0 11.16 11
  211.1 13.12 13
  211.2 13.58 13
  211.3 12.7 12
  211.4 10.44 10
  211.5 6.88 6
  211.6 3.03 3
  223.6 2.59 2
  223.7 3.86 3
  223.8 5.92 5
  223.9 8.27 8
  224.0 10.27 10
  224.1 11.49 11
  224.2 11.54 11
  224.3 9.98 9
  224.4 6.91 6
  224.5 3.36 3
//