ACCESSION: MSBNK-RIKEN-PR301416
RECORD_TITLE: Physostigmine; 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$NAME: Physostigmine
CH$COMPOUND_CLASS: Pyrroloindoles
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.352
CH$SMILES: CN=C(O)OC1=CC2=C(C=C1)N(C)[C@H]1N(C)CC[C@@]21C
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-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 3.3119
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 276.1706534

PK$SPLASH: splash10-03xr-0960000000-6b2316d324e191133482
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  118.06528 6.0 6
  134.09985 12.0 12
  144.08463 10.0 10
  145.07021 13.0 13
  145.09134 9.0 9
  146.05595 18.0 18
  146.06546 9.0 9
  147.06862 259.0 259
  147.54755 5.0 5
  148.04898 9.0 9
  148.06894 21.0 21
  160.07468 13.0 13
  161.07265 20.0 20
  161.08611 84.0 84
  161.11996 7.0 7
  162.06944 9.0 9
  162.09203 1000.0 999
  163.08638 10.0 10
  163.09708 80.0 80
  164.09682 12.0 12
  164.1088 8.0 8
  172.07787 7.0 7
  173.082 39.0 39
  173.0919 10.0 10
  174.09587 6.0 6
  176.10399 105.0 105
  176.11147 60.0 60
  177.10295 15.0 15
  177.11864 13.0 13
  188.10812 65.0 65
  190.11374 7.0 7
  219.11166 822.0 821
  219.14732 29.0 29
  219.1561 26.0 26
  220.09996 7.0 7
  220.11481 114.0 114
  220.14677 6.0 6
  221.1095 5.0 5
  221.11696 6.0 6
  232.19196 12.0 12
  233.11459 8.0 8
  233.12917 58.0 58
  235.1306 10.0 10
  246.13513 9.0 9
  276.16199 74.0 74
  276.17773 172.0 172
//