ACCESSION: MSBNK-RIKEN_NPDepo-NGA02855
RECORD_TITLE: physostigmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Formula(Parent): C15H21N3O2
COMMENT: Bottle Name:Eserine
COMMENT: PRIME Parent Name:Eserine / Physostigmine
COMMENT: PRIME in-house No.:V0352 0226
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Simple tryptamine alkaloids, Indole alkaloids

CH$NAME: Physostigmine
CH$NAME: Physostol
CH$NAME: Antilirium
CH$NAME: Esromiotin
CH$NAME: Ezerin
CH$NAME: Calabarine
CH$NAME: Fysostigmin
CH$NAME: ((3aS,8aR)-1,8,3a-trimethylpyrrolidino(2,3-b)indolin-5-yloxy)-N-methylcarboxamide / Eserine
CH$NAME: Cogmine
CH$NAME: physostigmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.3535
CH$SMILES: CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
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: CAS 57-47-6
CH$LINK: CHEMSPIDER 4646 5763 580875
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: COMPTOX DTXSID3023471
CH$LINK: PUBCHEM CID:5983

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xr-0960000000-8a9c8f1ff60ebab35723
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  161.3 1.41 1
  161.4 3.72 3
  161.5 8.68 8
  161.6 17.96 17
  161.7 32.9 32
  161.8 52.84 52
  161.9 74.11 74
  162.0 91.27 91
  162.1 100.0 99
  162.2 98.86 98
  162.3 87.78 87
  162.4 66.9 66
  162.5 39.55 39
  162.6 14.31 14
  162.7 0.33 0
  175.5 1.2 1
  175.6 2.47 2
  175.7 4.53 4
  175.8 7.38 7
  175.9 10.62 10
  176.0 13.47 13
  176.1 15.26 15
  176.2 15.71 15
  176.3 14.74 14
  176.4 12.11 12
  176.5 7.99 7
  176.6 3.58 3
  218.3 0.95 0
  218.4 2.94 2
  218.5 6.66 6
  218.6 12.61 12
  218.7 22.0 21
  218.8 36.08 36
  218.9 53.74 53
  219.0 70.43 70
  219.1 80.83 80
  219.2 82.3 82
  219.3 74.74 74
  219.4 58.71 58
  219.5 36.77 36
  219.6 15.37 15
  219.7 1.86 1
  232.8 3.05 3
  232.9 4.46 4
  233.0 6.02 6
  233.1 7.31 7
  233.2 8.05 8
  233.3 7.96 7
  233.4 6.71 6
  233.5 4.35 4
  233.6 1.77 1
//