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MassBank Record: MSBNK-RIKEN-PR300596

Trachelanthine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR300596
RECORD_TITLE: Trachelanthine; 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$NAME: Trachelanthine
CH$COMPOUND_CLASS: Pyrrolizidines
CH$FORMULA: C15H27NO5
CH$EXACT_MASS: 301.383
CH$SMILES: CC(C)[C@@](O)(C(C)O)C(=O)OC[C@H]1CCN2(=O)CCC[C@@H]12
CH$IUPAC: InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
CH$LINK: INCHIKEY DLNWZIVYKQXLTN-CGYUPCHJSA-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 3.107783
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 302.1961994

PK$SPLASH: splash10-001l-5900000000-188b5819247d6b6c5e92
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  55.0346 12.0 12
  55.04405 31.0 31
  55.05751 12.0 12
  67.05132 11.0 11
  68.04684 15.0 15
  68.05051 50.0 50
  69.04919 15.0 15
  70.06236 18.0 18
  70.06735 26.0 26
  71.06914 12.0 12
  73.06461 5.0 5
  73.06882 14.0 14
  79.0563 7.0 7
  81.01729 5.0 5
  81.0537 9.0 9
  81.06573 11.0 11
  81.07349 12.0 12
  82.06586 144.0 144
  83.04543 7.0 7
  83.07342 1000.0 999
  83.1412 7.0 7
  83.51247 10.0 10
  84.047 6.0 6
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  84.08061 432.0 432
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  85.08453 6.0 6
  93.0703 8.0 8
  94.06045 21.0 21
  94.06664 25.0 25
  94.07287 7.0 7
  95.0825 7.0 7
  96.08252 99.0 99
  97.08916 120.0 120
  98.05885 13.0 13
  98.09015 17.0 17
  98.10114 11.0 11
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  105.07233 6.0 6
  106.06578 12.0 12
  106.1532 5.0 5
  108.08101 31.0 31
  108.08704 17.0 17
  110.02144 7.0 7
  110.09722 475.0 475
  111.08592 6.0 6
  111.09645 13.0 13
  111.10307 15.0 15
  111.59284 5.0 5
  112.07278 29.0 29
  113.08236 60.0 60
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  120.08373 42.0 42
  122.05547 7.0 7
  122.08027 12.0 12
  122.09769 205.0 205
  123.10356 35.0 35
  124.11366 538.0 537
  125.1153 38.0 38
  125.12166 18.0 18
  140.07564 9.0 9
  140.08739 7.0 7
  140.10757 724.0 723
  141.11363 422.0 422
  141.1434 7.0 7
  142.09827 8.0 8
  142.11607 27.0 27
  142.12445 52.0 52
  150.09084 7.0 7
  158.11797 690.0 689
  159.11754 23.0 23
  159.12378 62.0 62
  160.12787 11.0 11
  160.62598 5.0 5
//

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