ACCESSION: MSBNK-RIKEN-PR301212
RECORD_TITLE: Seneciphyllin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Seneciphyllin
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.384
CH$SMILES: C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.448167
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1648993

PK$SPLASH: splash10-0006-9700000000-ff2dd9478e65fbe60633
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  64.8517 22.0 22
  65.03844 43.0 43
  67.03745 22.0 22
  67.053 157.0 157
  67.05765 357.0 357
  68.04792 52.0 52
  68.05344 77.0 77
  68.06037 23.0 23
  72.18185 22.0 22
  77.03938 322.0 322
  78.03351 36.0 36
  78.0373 124.0 124
  78.04935 42.0 42
  79.05373 192.0 192
  80.003 26.0 26
  80.04154 27.0 27
  80.04888 58.0 58
  80.05261 119.0 119
  81.03262 26.0 26
  81.05115 22.0 22
  81.05869 85.0 85
  81.06964 95.0 95
  81.07481 88.0 88
  82.06043 68.0 68
  82.06596 44.0 44
  82.07266 47.0 47
  82.5043 31.0 31
  83.07375 27.0 27
  84.04986 48.0 48
  84.08165 22.0 22
  86.06384 31.0 31
  91.05658 317.0 317
  92.05002 100.0 100
  93.04455 33.0 33
  93.06026 161.0 161
  93.06895 224.0 224
  94.04411 37.0 37
  94.05182 26.0 26
  94.06625 1000.0 999
  94.07707 55.0 55
  95.06905 28.0 28
  95.07583 27.0 27
  95.08659 64.0 64
  96.08376 109.0 109
  103.04565 25.0 25
  103.05521 181.0 181
  103.06578 27.0 27
  105.05882 86.0 86
  105.0641 95.0 95
  105.06919 65.0 65
  105.07508 32.0 32
  106.06443 63.0 63
  106.07267 27.0 27
  107.07505 26.0 26
  108.05614 21.0 21
  108.07088 28.0 28
  108.07806 200.0 200
  108.08311 72.0 72
  109.06226 197.0 197
  109.06896 82.0 82
  109.08807 29.0 29
  110.05824 21.0 21
  110.09708 208.0 208
  111.08504 27.0 27
  111.10174 37.0 37
  112.07236 27.0 27
  115.05976 23.0 23
  117.06126 21.0 21
  117.07056 68.0 68
  118.06573 187.0 187
  119.072 79.0 79
  119.08965 22.0 22
  120.07493 86.0 86
  120.08136 310.0 310
  121.08777 54.0 54
  122.07305 27.0 27
  122.09496 48.0 48
  122.10471 32.0 32
  123.08073 36.0 36
  128.06343 25.0 25
  129.06837 63.0 63
  130.06276 26.0 26
  131.06816 26.0 26
  132.08156 86.0 86
  133.09993 26.0 26
  134.0932 21.0 21
  134.10281 29.0 29
  134.5298 25.0 25
  135.0451 34.0 34
  138.09416 184.0 184
  145.06691 69.0 69
  148.11816 22.0 22
  153.07492 29.0 29
  155.08012 27.0 27
  156.0856 27.0 27
  156.09273 53.0 53
  156.11169 42.0 42
  157.06894 28.0 28
  157.09399 37.0 37
  168.07971 23.0 23
  171.08852 27.0 27
  177.18219 27.0 27
  178.11752 74.0 74
  185.09113 26.0 26
//