ACCESSION: MSBNK-RIKEN-PR301412
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$SPLASH: splash10-0002-0900000000-5aa15b1f84f0cf287846
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.05656 27.0 27
  71.32471 31.0 31
  77.03817 30.0 30
  92.05972 23.0 23
  93.07016 25.0 25
  102.05004 30.0 30
  103.0507 66.0 66
  103.05873 50.0 50
  104.04984 19.0 19
  116.048 27.0 27
  117.05425 19.0 19
  118.04375 25.0 25
  118.06173 106.0 106
  119.07645 22.0 22
  121.06922 20.0 20
  127.05284 67.0 67
  130.05305 19.0 19
  130.06477 26.0 26
  131.41316 23.0 23
  132.05229 34.0 34
  132.0864 44.0 44
  134.093 41.0 41
  134.1048 23.0 23
  143.07202 23.0 23
  144.08032 54.0 54
  145.04982 20.0 20
  145.05899 37.0 37
  145.07672 25.0 25
  145.08614 62.0 62
  145.81975 20.0 20
  146.05981 730.0 729
  146.09093 23.0 23
  146.09665 40.0 40
  146.11098 28.0 28
  147.06815 1000.0 999
  148.06149 21.0 21
  148.07391 23.0 23
  149.62978 20.0 20
  156.08223 37.0 37
  158.05467 25.0 25
  160.07158 205.0 205
  160.08131 268.0 268
  161.07231 31.0 31
  161.08012 106.0 106
  161.08705 148.0 148
  162.08459 22.0 22
  162.09193 57.0 57
  162.09877 47.0 47
  172.07745 96.0 96
  172.09792 46.0 46
  173.0632 26.0 26
  173.07637 63.0 63
  173.09036 85.0 85
  174.0869 50.0 50
  176.09485 34.0 34
  176.10878 40.0 40
  187.11664 32.0 32
  189.10414 23.0 23
  203.12396 19.0 19
  233.93498 22.0 22
//