ACCESSION: MSBNK-RIKEN_NPDepo-NGA02853
RECORD_TITLE: physostigmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-361088609d3219ce9fa8
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  146.5 2.01 2
  146.6 3.37 3
  146.7 5.55 5
  146.8 8.46 8
  146.9 11.36 11
  147.0 13.26 13
  147.1 13.84 13
  147.2 13.46 13
  147.3 12.22 12
  147.4 9.65 9
  147.5 5.81 5
  147.6 2.04 2
  160.7 3.13 3
  160.8 4.55 4
  160.9 6.05 6
  161.0 7.3 7
  161.1 8.06 8
  161.2 8.42 8
  161.3 8.8 8
  161.4 9.96 9
  161.5 13.45 13
  161.6 21.55 21
  161.7 35.68 35
  161.8 54.66 54
  161.9 74.64 74
  162.0 90.81 90
  162.1 99.75 99
  162.2 100.0 99
  162.3 90.52 90
  162.4 70.45 70
  162.5 42.84 42
  162.6 16.6 16
  162.7 1.1 1
  175.4 0.84 0
  175.5 1.97 1
  175.6 3.98 3
  175.7 7.11 7
  175.8 11.18 11
  175.9 15.43 15
  176.0 18.91 18
  176.1 21.06 21
  176.2 21.77 21
  176.3 20.65 20
  176.4 17.01 16
  176.5 11.05 11
  176.6 4.73 4
  176.7 0.55 0
  187.6 1.98 1
  187.7 3.53 3
  187.8 5.5 5
  187.9 7.43 7
  188.0 8.82 8
  188.1 9.47 9
  188.2 9.45 9
  188.3 8.7 8
  188.4 6.92 6
  188.5 4.22 4
  188.6 1.55 1
//