ACCESSION: MSBNK-RIKEN_NPDepo-NGA03377
RECORD_TITLE: retronecine; 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: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: retronecine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₈H₁₃NO₂
CH$EXACT_MASS: 155.1983
CH$SMILES: OCC1=CCN2CC[C@@H](O)[C@@H]12
CH$IUPAC: InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
CH$LINK: CAS 480-85-3
CH$LINK: CHEMSPIDER 9783 10180
CH$LINK: INCHIKEY HJSJELVDQOXCHO-HTQZYQBOSA-N
CH$LINK: PUBCHEM CID:10198

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$SPLASH: splash10-001i-9300000000-a0d9007280d9d814193e
PK$NUM_PEAK: 293
PK$PEAK: m/z int. rel.int.
  52.6 1.4 1
  52.7 2.82 2
  52.8 5.08 5
  52.9 7.5 7
  53.0 9.11 9
  53.1 9.51 9
  53.2 8.81 8
  53.3 7.01 7
  53.4 4.37 4
  54.5 5.12 5
  54.6 6.48 6
  54.7 11.2 11
  54.8 19.69 19
  54.9 29.0 28
  55.0 35.06 35
  55.1 36.36 36
  55.2 34.2 34
  55.3 29.55 29
  55.4 22.06 22
  55.5 12.9 12
  55.8 9.72 9
  55.9 14.85 14
  56.0 17.9 17
  56.1 18.52 18
  56.2 17.42 17
  56.3 14.75 14
  56.4 10.5 10
  56.5 5.87 5
  56.8 3.87 3
  56.9 5.99 5
  57.0 7.62 7
  57.1 8.01 8
  57.2 7.13 7
  57.3 5.63 5
  57.7 2.84 2
  57.8 5.31 5
  57.9 8.86 8
  58.0 12.18 12
  58.1 14.2 14
  58.2 14.24 14
  58.3 11.97 11
  58.4 7.82 7
  58.5 3.39 3
  64.5 2.04 2
  64.6 3.41 3
  64.7 5.99 5
  64.8 9.7 9
  64.9 13.46 13
  65.0 16.09 16
  65.1 17.25 17
  65.2 16.76 16
  65.3 13.94 13
  65.4 8.81 8
  65.5 3.3 3
  66.2 2.1 2
  66.3 3.8 3
  66.4 6.48 6
  66.5 9.99 9
  66.6 15.91 15
  66.7 27.85 27
  66.8 47.69 47
  66.9 71.09 71
  67.0 89.02 88
  67.1 95.0 94
  67.2 88.94 88
  67.3 73.62 73
  67.4 51.63 51
  67.5 27.73 27
  67.6 9.96 9
  67.8 7.43 7
  67.9 13.82 13
  68.0 18.28 18
  68.1 20.21 20
  68.2 20.14 20
  68.3 17.45 17
  68.4 11.85 11
  68.5 5.45 5
  68.8 3.58 3
  68.9 6.24 6
  69.0 8.27 8
  69.1 9.27 9
  69.2 8.97 8
  69.3 7.3 7
  69.4 4.75 4
  76.5 2.29 2
  76.6 3.11 3
  76.7 5.62 5
  76.8 9.49 9
  76.9 12.87 12
  77.0 14.41 14
  77.1 14.36 14
  77.2 13.25 13
  77.3 10.81 10
  77.4 7.02 7
  78.6 3.4 3
  78.7 6.98 6
  78.8 12.24 12
  78.9 16.95 16
  79.0 19.33 19
  79.1 19.44 19
  79.2 18.73 18
  79.5 15.67 15
  79.6 18.44 18
  79.7 29.78 29
  79.8 49.61 49
  79.9 71.87 71
  80.0 89.77 89
  80.1 99.9 99
  80.2 100.0 99
  80.3 86.82 86
  80.4 60.83 60
  80.5 31.58 31
  80.7 11.4 11
  80.8 21.78 21
  80.9 33.77 33
  81.0 40.94 40
  81.1 43.09 43
  81.2 42.6 42
  81.3 40.2 40
  81.4 34.69 34
  81.6 22.67 22
  81.7 29.8 29
  81.8 49.13 49
  81.9 72.52 72
  82.0 90.13 90
  82.1 98.03 97
  82.2 96.6 96
  82.3 84.87 84
  82.4 61.87 61
  82.5 33.05 33
  82.6 9.62 9
  82.9 2.25 2
  83.0 4.97 4
  83.1 6.4 6
  83.2 6.96 6
  83.3 6.52 6
  83.4 5.07 5
  83.5 3.77 3
  83.6 4.67 4
  83.7 8.88 8
  83.8 15.35 15
  83.9 21.64 21
  84.0 25.72 25
  84.1 27.12 27
  84.2 26.38 26
  84.3 23.58 23
  84.4 18.31 18
  84.5 11.47 11
  84.8 8.15 8
  84.9 12.97 12
  85.0 17.08 17
  85.1 19.44 19
  85.2 19.68 19
  85.3 17.51 17
  85.6 9.99 9
  85.7 15.03 15
  85.8 24.45 24
  85.9 34.91 34
  86.0 42.24 42
  86.1 44.36 44
  86.2 41.86 41
  86.3 35.65 35
  86.4 25.89 25
  86.5 14.1 14
  86.6 4.13 4
  90.4 1.23 1
  90.5 2.52 2
  90.6 5.05 5
  90.7 9.08 9
  90.8 14.14 14
  90.9 19.2 19
  91.0 23.08 23
  91.1 24.8 24
  91.2 23.66 23
  91.3 19.43 19
  91.4 12.94 12
  91.5 6.3 6
  92.5 2.57 2
  92.6 3.86 3
  92.7 6.88 6
  92.8 11.6 11
  92.9 16.45 16
  93.0 19.51 19
  93.1 20.19 20
  93.2 19.25 19
  93.3 17.33 17
  93.5 12.51 12
  93.6 15.58 15
  93.7 28.13 28
  93.8 48.66 48
  93.9 68.37 68
  94.0 78.59 78
  94.1 78.83 78
  94.2 74.09 74
  94.3 65.34 65
  94.4 49.02 48
  94.5 26.57 26
  94.6 7.21 7
  94.9 1.28 1
  95.0 3.06 3
  95.1 3.74 3
  95.2 4.1 4
  95.3 4.41 4
  95.4 4.55 4
  95.5 4.65 4
  95.6 5.76 5
  95.7 9.34 9
  95.8 15.48 15
  95.9 21.98 21
  96.0 26.12 26
  96.1 27.36 27
  96.2 26.94 26
  96.3 24.94 24
  96.4 19.9 19
  96.5 11.94 11
  96.6 4.36 4
  107.2 2.01 2
  107.3 3.81 3
  107.4 6.44 6
  107.5 9.04 9
  107.6 12.8 12
  107.7 21.67 21
  107.8 37.83 37
  107.9 57.06 57
  108.0 71.09 71
  108.1 75.09 75
  108.2 70.65 70
  108.3 60.66 60
  108.4 45.27 45
  108.5 25.72 25
  108.6 8.28 8
  109.5 3.62 3
  109.6 4.74 4
  109.7 7.4 7
  109.8 11.4 11
  109.9 15.76 15
  110.0 19.26 19
  110.1 21.08 21
  110.2 20.97 20
  110.3 18.75 18
  110.4 14.16 14
  110.5 7.98 7
  110.6 2.46 2
  111.3 2.0 1
  111.4 3.74 3
  111.5 5.58 5
  111.6 9.22 9
  111.7 17.55 17
  111.8 30.64 30
  111.9 44.03 43
  112.0 52.53 52
  112.1 55.02 54
  112.2 53.12 53
  112.3 46.49 46
  112.4 33.54 33
  112.5 16.86 16
  112.6 3.39 3
  125.7 2.45 2
  125.8 5.37 5
  125.9 8.99 8
  126.0 11.43 11
  126.1 11.88 11
  126.2 10.75 10
  126.3 8.57 8
  126.4 5.61 5
  126.5 2.56 2
  137.5 1.56 1
  137.6 2.83 2
  137.7 5.44 5
  137.8 9.57 9
  137.9 14.27 14
  138.0 18.05 18
  138.1 19.87 19
  138.2 19.38 19
  138.3 16.46 16
  138.4 11.39 11
  138.5 5.63 5
  138.6 1.34 1
  155.3 0.39 0
  155.4 2.17 2
  155.5 5.17 5
  155.6 9.87 9
  155.7 18.28 18
  155.8 32.17 32
  155.9 49.48 49
  156.0 64.35 64
  156.1 71.91 71
  156.2 71.58 71
  156.3 64.17 64
  156.4 49.35 49
  156.5 29.03 29
  156.6 10.03 10
  156.7 0.0 0
//