ACCESSION: MSBNK-RIKEN-PR310559
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: Annotation level-1

CH$NAME: Physostigmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.352
CH$SMILES: CNC(=O)OC1=CC=C2N(C)C3N(C)CCC3(C)C2=C1
CH$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)
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-UHFFFAOYSA-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 3.31
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 276.17065

PK$SPLASH: splash10-03xr-0950000000-4a2141fc55825ea66ae9
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  103.0547 17.0 4
  105.06744 18.0 4
  107.05559 18.0 4
  118.0555 18.0 4
  119.07067 25.0 6
  121.03709 17.0 4
  121.05952 19.0 5
  129.06776 17.0 4
  132.08382 26.0 6
  133.0618 21.0 5
  134.10074 120.0 29
  134.10837 43.0 11
  134.67455 21.0 5
  141.86942 18.0 4
  144.07878 29.0 7
  144.08824 53.0 13
  144.23436 17.0 4
  145.08421 20.0 5
  145.09564 21.0 5
  146.05103 23.0 6
  146.06535 84.0 21
  147.05328 56.0 14
  147.06801 1026.0 251
  147.32768 28.0 7
  147.50554 18.0 4
  148.07387 72.0 18
  148.11415 22.0 5
  158.08255 20.0 5
  159.26572 33.0 8
  160.06856 59.0 14
  160.07759 68.0 17
  160.08685 50.0 12
  160.1161 17.0 4
  161.07561 122.0 30
  161.08479 481.0 118
  162.06468 41.0 10
  162.09209 4086.0 999
  163.07707 67.0 16
  163.09529 493.0 121
  163.78012 17.0 4
  164.09656 68.0 17
  165.10243 17.0 4
  166.84752 18.0 4
  172.07365 56.0 14
  172.08221 29.0 7
  173.08139 298.0 73
  174.08691 38.0 9
  176.09094 38.0 9
  176.10724 934.0 228
  177.10397 141.0 34
  177.11337 64.0 16
  182.69852 22.0 5
  187.12814 23.0 6
  188.06961 20.0 5
  188.10727 293.0 72
  188.12186 24.0 6
  189.11143 38.0 9
  190.1154 33.0 8
  203.12071 24.0 6
  204.12007 48.0 12
  204.14847 41.0 10
  206.48973 21.0 5
  218.13757 52.0 13
  218.15033 19.0 5
  219.06165 22.0 5
  219.08047 40.0 10
  219.11168 3054.0 747
  219.13713 43.0 11
  219.15186 190.0 46
  219.16698 21.0 5
  219.26324 18.0 4
  220.09503 28.0 7
  220.11467 527.0 129
  220.15518 73.0 18
  220.37361 18.0 4
  221.11028 20.0 5
  222.12677 18.0 4
  223.33609 18.0 4
  232.17311 34.0 8
  233.11104 20.0 5
  233.12823 156.0 38
  233.14453 22.0 5
  233.18277 26.0 6
  234.12338 18.0 4
  234.13295 23.0 6
  234.14333 20.0 5
  235.12718 17.0 4
  245.13162 87.0 21
  260.01804 25.0 6
  274.16168 22.0 5
  276.12042 18.0 4
  276.16983 908.0 222
//