ACCESSION: MSBNK-Keio_Univ-KO008857
RECORD_TITLE: Amidopyrine; LC-ESI-IT; MS3; m/z: 232/187; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A069
COMMENT: [MS2] KO008856

CH$NAME: Aminopyrine
CH$NAME: 4-Dimethylaminoantipyrine
CH$NAME: Amidopyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.13716
CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS 58-15-1
CH$LINK: KEGG C07539
CH$LINK: PUBCHEM 9742
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020504

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 232/187
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-38554174528bff7780b8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.2 173.92 31
  61.3 1.46 1
  64.5 1.38 1
  70.2 853.46 152
  91.0 5.00 1
  114.1 5.23 1
  116.0 10.00 2
  117.0 15.31 3
  118.1 2271.32 403
  119.9 18.31 3
  128.9 5.08 1
  130.0 58.92 10
  131.1 19.31 3
  132.1 34.08 6
  134.0 8.46 2
  136.3 7.62 1
  142.0 64.85 12
  144.1 1888.89 335
  145.1 52.00 9
  146.0 474.61 84
  147.1 10.54 2
  155.9 3.23 1
  157.1 4.62 1
  158.0 418.53 74
  159.1 5624.75 999
  160.1 92.46 16
  161.3 6.31 1
  162.1 4.08 1
  164.1 9.69 2
  169.0 2.31 1
  170.0 83.16 15
  171.2 27.23 5
  172.0 21.23 4
  173.0 69.15 12
  186.1 1.85 1
  187.0 180.84 32
  188.1 780.22 139
  191.1 7.77 1
  205.1 71.92 13
  206.0 4.92 1
//