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MassBank Record: PR300202

Hirsuteine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300202
RECORD_TITLE: Hirsuteine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Hirsuteine
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C22H26N2O3
CH$EXACT_MASS: 366.461
CH$SMILES: CO\C=C(/[C@H]1C[C@H]2N(CCC3=C2NC2=CC=CC=C32)C[C@@H]1C=C)C(=O)OC
CH$IUPAC: InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1
CH$LINK: INCHIKEY TZUGIFAYWNNSAO-AZQGJTAVSA-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 5.6757
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 367.2016192

PK$SPLASH: splash10-014i-0319000000-dc8e00442e1d16851c4f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  108.08093 10.0 10
  109.06473 7.0 7
  126.08985 9.0 9
  130.06708 9.0 9
  144.0802 132.0 132
  145.08348 17.0 17
  149.05891 6.0 6
  156.08057 15.0 15
  158.09517 14.0 14
  167.07179 7.0 7
  168.08087 7.0 7
  169.08559 9.0 9
  170.09657 46.0 46
  171.09593 14.0 14
  172.11125 6.0 6
  178.08424 7.0 7
  180.09938 6.0 6
  181.08875 6.0 6
  182.09608 19.0 19
  192.10159 11.0 11
  194.0974 5.0 5
  199.12326 21.0 21
  204.10318 6.0 6
  206.09579 8.0 8
  210.10834 7.0 7
  223.12271 6.0 6
  224.12801 38.0 38
  225.13512 6.0 6
  226.08575 6.0 6
  236.12938 19.0 19
  238.123 6.0 6
  240.10004 7.0 7
  249.14107 9.0 9
  298.14365 15.0 15
  335.1763 18.0 18
  350.17691 5.0 5
  367.14182 9.0 9
  367.20166 1000.0 999
  367.25742 30.0 30
//

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