ACCESSION: MSBNK-RIKEN-PR301400
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$SPLASH: splash10-03xr-0950000000-0851dd5e0f312bb78e69
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  119.07067 6.0 6
  132.08382 6.0 6
  133.0618 5.0 5
  134.10074 29.0 29
  134.10837 11.0 11
  134.67455 5.0 5
  144.07878 7.0 7
  144.08824 13.0 13
  145.09564 5.0 5
  146.05103 6.0 6
  146.06535 21.0 21
  147.05328 14.0 14
  147.06801 251.0 251
  147.32768 7.0 7
  148.07387 18.0 18
  148.11415 5.0 5
  159.26572 8.0 8
  160.06856 14.0 14
  160.07759 17.0 17
  160.08685 12.0 12
  161.07561 30.0 30
  161.08479 118.0 118
  162.06468 10.0 10
  162.09209 1000.0 999
  163.07707 16.0 16
  163.09529 121.0 121
  164.09656 17.0 17
  172.07365 14.0 14
  172.08221 7.0 7
  173.08139 73.0 73
  174.08691 9.0 9
  176.09094 9.0 9
  176.10724 229.0 229
  177.10397 35.0 35
  177.11337 16.0 16
  182.69852 5.0 5
  187.12814 6.0 6
  188.10727 72.0 72
  188.12186 6.0 6
  189.11143 9.0 9
  190.1154 8.0 8
  203.12071 6.0 6
  204.12007 12.0 12
  204.14847 10.0 10
  206.48973 5.0 5
  218.13757 13.0 13
  219.06165 5.0 5
  219.08047 10.0 10
  219.11168 747.0 746
  219.13713 11.0 11
  219.15186 47.0 47
  219.16698 5.0 5
  220.09503 7.0 7
  220.11467 129.0 129
  220.15518 18.0 18
  232.17311 8.0 8
  233.12823 38.0 38
  233.14453 5.0 5
  233.18277 6.0 6
  234.13295 6.0 6
  245.13162 21.0 21
  260.01804 6.0 6
  274.16168 5.0 5
  276.16983 222.0 222
//