ACCESSION: MSBNK-RIKEN_NPDepo-NGA02854
RECORD_TITLE: physostigmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0910000000-7ac0a62cd9082ad4417b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  161.3 1.79 1
  161.4 3.61 3
  161.5 7.82 7
  161.6 16.71 16
  161.7 32.05 32
  161.8 52.57 52
  161.9 73.82 73
  162.0 90.65 90
  162.1 99.78 99
  162.2 100.0 99
  162.3 90.3 90
  162.4 69.87 69
  162.5 41.93 41
  162.6 15.6 15
  162.7 0.91 0
  175.5 1.6 1
  175.6 3.42 3
  175.7 6.23 6
  175.8 9.83 9
  175.9 13.51 13
  176.0 16.39 16
  176.1 18.03 18
  176.2 18.36 18
  176.3 17.1 17
  176.4 13.75 13
  176.5 8.64 8
  176.6 3.51 3
  187.7 2.08 2
  187.8 3.32 3
  187.9 4.55 4
  188.0 5.48 5
  188.1 6.02 6
  188.2 6.2 6
  188.3 5.89 5
  188.4 4.82 4
  188.5 3.04 3
  218.5 1.76 1
  218.6 3.34 3
  218.7 5.69 5
  218.8 9.0 8
  218.9 13.01 12
  219.0 16.73 16
  219.1 18.89 18
  219.2 18.96 18
  219.3 17.17 17
  219.4 13.69 13
  219.5 8.84 8
  219.6 3.84 3
//