ACCESSION: MSBNK-RIKEN-PR301228
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$SPLASH: splash10-0006-9600000000-d79c7b01d9e0f499f3bc
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  55.05287 22.0 22
  65.04179 82.0 82
  66.04422 26.0 26
  67.04462 35.0 35
  67.05527 307.0 307
  67.22048 21.0 21
  68.04287 22.0 22
  68.04935 90.0 90
  69.07008 42.0 42
  70.05475 21.0 21
  77.03979 436.0 436
  78.03333 82.0 82
  78.67793 25.0 25
  79.04877 26.0 26
  79.05657 245.0 245
  80.01868 32.0 32
  80.04103 22.0 22
  80.05077 267.0 267
  81.04786 24.0 24
  81.05796 62.0 62
  81.06963 153.0 153
  82.06497 194.0 194
  82.07217 38.0 38
  83.05337 36.0 36
  84.04633 123.0 123
  85.04739 24.0 24
  86.06313 22.0 22
  91.0399 25.0 25
  91.05421 662.0 661
  92.04854 61.0 61
  92.05478 78.0 78
  93.05833 72.0 72
  93.0692 58.0 58
  93.07452 37.0 37
  93.60631 21.0 21
  94.03651 43.0 43
  94.05248 45.0 45
  94.06468 1000.0 999
  94.07823 26.0 26
  94.60033 33.0 33
  95.07155 93.0 93
  95.08437 119.0 119
  96.07407 47.0 47
  96.08298 239.0 239
  103.05083 27.0 27
  103.05662 98.0 98
  103.59172 24.0 24
  104.05453 24.0 24
  105.05441 25.0 25
  105.05885 27.0 27
  105.06628 32.0 32
  105.07494 108.0 108
  106.06448 177.0 177
  106.07207 90.0 90
  107.04593 21.0 21
  107.07373 89.0 89
  107.08621 26.0 26
  108.07896 158.0 158
  108.08925 53.0 53
  109.04902 45.0 45
  109.06023 69.0 69
  109.0691 118.0 118
  110.06041 45.0 45
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  112.07153 41.0 41
  117.07407 22.0 22
  118.0414 22.0 22
  118.05988 46.0 46
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  118.07246 50.0 50
  119.06689 21.0 21
  119.07347 28.0 28
  120.03301 54.0 54
  120.07424 105.0 105
  120.08111 463.0 463
  121.08704 72.0 72
  121.09396 43.0 43
  123.07158 28.0 28
  126.0913 37.0 37
  127.99642 25.0 25
  128.05333 27.0 27
  128.06345 40.0 40
  129.07407 40.0 40
  130.06271 48.0 48
  131.07919 68.0 68
  131.08757 22.0 22
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  138.0838 22.0 22
  138.0932 63.0 63
  138.10167 73.0 73
  139.05989 33.0 33
  141.06709 28.0 28
  142.07048 35.0 35
  142.07782 42.0 42
  144.08142 61.0 61
  145.09619 24.0 24
  146.10249 92.0 92
  147.06755 41.0 41
  148.11378 21.0 21
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  153.06619 46.0 46
  154.0753 22.0 22
  156.08765 30.0 30
  157.09085 26.0 26
  158.10181 64.0 64
  162.12379 26.0 26
  165.05794 28.0 28
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  170.09908 25.0 25
  172.11481 24.0 24
  179.07663 30.0 30
  186.12738 22.0 22
  205.67754 26.0 26
  244.17456 30.0 30
  265.43225 32.0 32
  281.60834 24.0 24
//