ACCESSION: MSBNK-RIKEN-PR301408
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$SPLASH: splash10-03di-0900000000-34b35b5894b00061107c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.06693 5.0 5
  93.06718 6.0 6
  107.09007 6.0 6
  117.0668 18.0 18
  133.05998 11.0 11
  133.08676 6.0 6
  134.058 9.0 9
  134.09627 48.0 48
  134.10594 8.0 8
  144.08961 9.0 9
  145.06136 6.0 6
  145.08112 5.0 5
  145.09222 7.0 7
  146.05641 18.0 18
  147.06764 356.0 356
  147.53143 5.0 5
  148.06955 16.0 16
  149.06895 5.0 5
  160.06877 17.0 17
  160.08084 49.0 49
  160.16313 9.0 9
  161.06433 13.0 13
  161.08269 208.0 208
  162.09172 1000.0 999
  163.01276 5.0 5
  163.09712 116.0 116
  163.10469 27.0 27
  164.09521 27.0 27
  170.9547 6.0 6
  173.06941 18.0 18
  173.08235 17.0 17
  173.08752 6.0 6
  174.06049 6.0 6
  174.09332 22.0 22
  176.10574 186.0 186
  176.11301 89.0 89
  176.12923 5.0 5
  177.10632 34.0 34
  187.1203 12.0 12
  188.10745 98.0 98
  188.12645 5.0 5
  189.10669 9.0 9
  190.11923 9.0 9
  199.5549 11.0 11
  219.14322 8.0 8
  219.1524 17.0 17
  219.16461 6.0 6
  220.14117 6.0 6
  220.15335 8.0 8
  221.14255 5.0 5
  223.40833 9.0 9
//