ACCESSION: MSBNK-RIKEN_NPDepo-NGA01054
RECORD_TITLE: Nivalidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-0390000000-344aa7a459d03ff6dcd0
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  178.3 4.62 4
  178.4 6.67 6
  178.5 10.25 10
  178.6 15.92 15
  178.7 26.14 26
  178.8 43.6 43
  178.9 66.64 66
  179.0 87.95 87
  179.1 99.97 99
  179.2 100.0 99
  179.3 88.58 88
  179.4 66.72 66
  179.5 38.52 38
  179.6 13.23 13
  179.7 0.07 0
  195.6 3.13 3
  195.7 4.99 4
  195.8 8.24 8
  195.9 11.97 11
  196.0 14.78 14
  196.1 15.85 15
  196.2 15.27 15
  196.3 13.33 13
  196.4 10.09 10
  196.5 5.96 5
  196.6 2.17 2
  206.4 2.48 2
  206.5 4.17 4
  206.6 7.22 7
  206.7 12.79 12
  206.8 21.03 21
  206.9 30.14 30
  207.0 37.49 37
  207.1 41.39 41
  207.2 41.16 41
  207.3 36.19 36
  207.4 26.45 26
  207.5 14.37 14
  207.6 4.51 4
  208.5 3.58 3
  208.6 4.86 4
  208.7 8.27 8
  208.8 14.1 14
  208.9 20.87 20
  209.0 26.12 26
  209.1 28.4 28
  209.2 27.92 27
  209.3 25.11 25
  209.4 19.74 19
  209.5 12.2 12
  209.6 4.82 4
  210.4 2.6 2
  210.5 3.76 3
  210.6 5.83 5
  210.7 10.18 10
  210.8 17.38 17
  210.9 25.76 25
  211.0 32.57 32
  211.1 36.4 36
  211.2 37.32 37
  211.3 34.97 34
  211.4 28.27 28
  211.5 17.82 17
  211.6 7.19 7
  211.7 0.68 0
  219.5 1.69 1
  219.6 2.69 2
  219.7 4.49 4
  219.8 7.73 7
  219.9 12.04 12
  220.0 15.94 15
  220.1 18.08 18
  220.2 18.17 18
  220.3 16.49 16
  220.4 13.1 13
  220.5 8.41 8
  220.6 3.97 3
  223.6 2.67 2
  223.7 4.28 4
  223.8 6.71 6
  223.9 9.64 9
  224.0 12.43 12
  224.1 14.41 14
  224.2 14.87 14
  224.3 13.14 13
  224.4 9.24 9
  224.5 4.55 4
  236.8 2.56 2
  236.9 4.03 4
  237.0 5.51 5
  237.1 6.34 6
  237.2 6.29 6
  237.3 5.53 5
  237.4 4.21 4
  238.3 2.27 2
  238.4 3.56 3
  238.5 5.78 5
  238.6 9.18 9
  238.7 15.69 15
  238.8 27.91 27
  238.9 44.78 44
  239.0 60.28 60
  239.1 68.37 68
  239.2 67.68 67
  239.3 59.65 59
  239.4 45.19 45
  239.5 26.47 26
  239.6 9.32 9
  239.7 0.18 0
  251.8 2.82 2
  251.9 4.51 4
  252.0 6.18 6
  252.1 7.13 7
  252.2 7.11 7
  252.3 6.29 6
  252.4 4.91 4
  252.5 3.11 3
  269.3 0.53 0
  269.4 1.86 1
  269.5 4.28 4
  269.6 8.08 8
  269.7 14.75 14
  269.8 26.27 26
  269.9 42.15 42
  270.0 58.02 57
  270.1 68.82 68
  270.2 72.45 72
  270.3 68.79 68
  270.4 57.0 56
  270.5 37.63 37
  270.6 16.51 16
  270.7 1.87 1
//