ACCESSION: MSBNK-RIKEN-PR301428
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$SPLASH: splash10-0002-0900000000-42dc59306e82aac43d8b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  77.03876 79.0 79
  78.04379 27.0 27
  78.04842 22.0 22
  93.06609 21.0 21
  104.0497 57.0 57
  104.06439 21.0 21
  108.08122 70.0 70
  113.03854 26.0 26
  117.07038 29.0 29
  118.06273 69.0 69
  119.07579 22.0 22
  120.0807 63.0 63
  121.08033 24.0 24
  127.05816 65.0 65
  130.03711 22.0 22
  130.06291 19.0 19
  132.06827 33.0 33
  132.07991 42.0 42
  133.08607 21.0 21
  134.09279 24.0 24
  135.09911 27.0 27
  144.05087 25.0 25
  145.05371 94.0 94
  146.06079 872.0 871
  147.06749 1000.0 999
  147.08362 55.0 55
  148.07202 45.0 45
  148.715 24.0 24
  149.11763 31.0 31
  149.3972 19.0 19
  155.07256 24.0 24
  158.05025 23.0 23
  158.05844 31.0 31
  160.05618 33.0 33
  160.07243 274.0 274
  160.07867 241.0 241
  161.08017 142.0 142
  161.0858 64.0 64
  161.11845 32.0 32
  162.08966 91.0 91
  162.09911 22.0 22
  172.07515 19.0 19
  172.08566 25.0 25
  172.10451 26.0 26
  173.07487 22.0 22
  173.08493 123.0 123
  173.10193 25.0 25
  176.11143 30.0 30
  178.11751 21.0 21
  187.12218 21.0 21
  187.13426 34.0 34
  201.12659 35.0 35
  213.43536 21.0 21
  239.43376 38.0 38
  250.66809 26.0 26
//