ACCESSION: MSBNK-RIKEN_NPDepo-NGA02856
RECORD_TITLE: physostigmine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0290000000-e231a5a290a2c8ef5537
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  161.4 1.56 1
  161.5 3.15 3
  161.6 5.72 5
  161.7 9.91 9
  161.8 16.14 16
  161.9 23.46 23
  162.0 29.64 29
  162.1 32.88 32
  162.2 33.05 33
  162.3 30.53 30
  162.4 24.96 24
  162.5 16.39 16
  162.6 7.21 7
  162.7 0.93 0
  218.3 0.74 0
  218.4 3.19 3
  218.5 8.4 8
  218.6 16.85 16
  218.7 29.26 29
  218.8 46.5 46
  218.9 67.27 67
  219.0 86.43 86
  219.1 98.06 97
  219.2 100.0 99
  219.3 93.01 92
  219.4 76.67 76
  219.5 51.31 51
  219.6 23.47 23
  219.7 3.64 3
  232.7 1.99 1
  232.8 3.16 3
  232.9 4.72 4
  233.0 6.27 6
  233.1 7.28 7
  233.2 7.46 7
  233.3 6.86 6
  233.4 5.58 5
  233.5 3.75 3
  233.6 1.75 1
  275.5 1.5 1
  275.6 3.04 3
  275.7 5.27 5
  275.8 8.58 8
  275.9 13.13 13
  276.0 18.08 18
  276.1 21.92 21
  276.2 23.52 23
  276.3 22.43 22
  276.4 18.42 18
  276.5 12.04 12
  276.6 5.28 5
  276.7 0.7 0
//