ACCESSION: MSBNK-RIKEN-PR300123
RECORD_TITLE: Hirsutine; 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$NAME: Hirsutine
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₂H₂₈N₂O₃
CH$EXACT_MASS: 368.477
CH$SMILES: CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@H]2C[C@@H]1\C(=C/OC)C(=O)OC
CH$IUPAC: InChI=1S/C22H28N2O3/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/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
CH$LINK: INCHIKEY NMLUOJBSAYAYEM-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 5.850083
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 369.2172692

PK$SPLASH: splash10-014i-0219000000-694a3d0acf2e61525fab
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  110.09529 18.0 18
  129.05351 15.0 15
  130.0645 6.0 6
  144.08038 142.0 142
  145.08418 13.0 13
  158.09779 11.0 11
  166.08177 9.0 9
  170.09592 34.0 34
  171.09962 17.0 17
  172.10834 5.0 5
  177.09081 6.0 6
  178.12212 5.0 5
  180.08022 5.0 5
  180.10509 6.0 6
  182.09537 12.0 12
  194.11514 7.0 7
  197.10541 6.0 6
  199.1223 7.0 7
  221.11061 6.0 6
  224.12991 6.0 6
  226.1436 62.0 62
  227.14825 9.0 9
  236.14575 6.0 6
  238.14476 40.0 40
  239.14758 6.0 6
  240.1028 5.0 5
  251.15364 14.0 14
  253.16446 12.0 12
  266.11978 6.0 6
  298.14279 15.0 15
  337.18909 22.0 22
  338.19644 6.0 6
  352.1965 5.0 5
  369.21674 1000.0 999
  369.27261 30.0 30
//