ACCESSION: MSBNK-RIKEN-PR301752
RECORD_TITLE: Tetrahydroalstonine; 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$NAME: Tetrahydroalstonine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.434
CH$SMILES: COC(=O)C1=COC(C)C2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
CH$LINK: INCHIKEY GRTOGORTSDXSFK-UHFFFAOYSA-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 4.873116
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 353.1859691

PK$SPLASH: splash10-0006-0900000000-bd0e69df5609e64f8e57
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  77.04218 11.0 11
  81.07356 5.0 5
  91.0527 30.0 30
  95.04969 8.0 8
  103.05527 32.0 32
  108.08157 23.0 23
  115.05527 116.0 116
  116.05694 23.0 23
  117.05763 36.0 36
  117.07081 219.0 219
  118.07127 34.0 34
  119.07481 8.0 8
  124.03471 7.0 7
  127.0556 154.0 154
  128.04779 32.0 32
  128.05537 49.0 49
  128.06624 11.0 11
  129.0591 16.0 16
  129.07022 20.0 20
  130.06557 37.0 37
  130.07652 5.0 5
  134.09227 5.0 5
  135.04984 5.0 5
  142.06131 10.0 10
  142.06889 9.0 9
  143.07307 257.0 257
  144.08072 1000.0 999
  145.08328 103.0 103
  153.05357 5.0 5
  154.06445 15.0 15
  155.0701 19.0 19
  156.07683 18.0 18
  156.08359 20.0 20
  157.07809 5.0 5
  157.09111 7.0 7
  158.09251 11.0 11
  162.0903 10.0 10
  167.0733 60.0 60
  168.07996 40.0 40
  169.08403 8.0 8
  170.09862 16.0 16
  171.09698 5.0 5
  180.08121 44.0 44
  181.08466 12.0 12
  182.09296 14.0 14
  182.10272 7.0 7
  183.08374 7.0 7
  183.09901 9.0 9
  192.08495 6.0 6
  193.091 6.0 6
  194.10004 5.0 5
  195.06772 5.0 5
  195.10446 5.0 5
  196.07935 7.0 7
  204.07576 5.0 5
  206.08952 11.0 11
  206.09789 7.0 7
  207.08549 13.0 13
  207.10625 19.0 19
  208.1188 5.0 5
  209.10654 19.0 19
  217.07674 6.0 6
  217.09732 8.0 8
  218.09453 10.0 10
  220.08089 9.0 9
  221.09711 6.0 6
  222.11987 6.0 6
  230.08868 7.0 7
  234.11458 7.0 7
//