ACCESSION: MSBNK-RIKEN-PR301443
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$SPLASH: splash10-01ot-0900000000-0b44562cdc5126b51f22
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  77.04052 23.0 23
  79.05399 37.0 37
  91.04924 24.0 24
  93.0742 24.0 24
  94.07035 55.0 55
  97.08095 23.0 23
  103.05513 56.0 56
  103.06111 23.0 23
  104.06177 24.0 24
  105.07177 40.0 40
  107.2879 23.0 23
  115.05817 33.0 33
  116.05214 28.0 28
  117.06408 28.0 28
  117.07012 32.0 32
  118.06236 95.0 95
  118.06833 63.0 63
  119.07407 33.0 33
  120.0556 28.0 28
  120.08443 32.0 32
  121.06643 32.0 32
  121.07104 51.0 51
  128.04605 40.0 40
  128.06668 25.0 25
  131.04999 47.0 47
  131.07393 51.0 51
  132.03098 31.0 31
  132.07567 29.0 29
  132.08438 65.0 65
  133.06068 23.0 23
  133.07849 29.0 29
  134.05365 27.0 27
  134.07857 27.0 27
  140.73834 52.0 52
  145.05762 24.0 24
  145.06712 41.0 41
  146.05319 92.0 92
  146.06177 482.0 482
  147.04843 57.0 57
  147.0685 1000.0 999
  147.10948 39.0 39
  148.07007 23.0 23
  148.08012 64.0 64
  154.06296 31.0 31
  154.07054 23.0 23
  159.58307 24.0 24
  160.07745 433.0 433
  161.07883 209.0 209
  161.08733 242.0 242
  161.11137 23.0 23
  161.69868 25.0 25
  162.06917 24.0 24
  162.0938 123.0 123
  172.05769 49.0 49
  172.07289 35.0 35
  172.08569 87.0 87
  173.0782 24.0 24
  173.08641 57.0 57
  174.08769 144.0 144
  188.10092 44.0 44
  189.10561 49.0 49
//