MassBank Record: KO002212



 Amidopyrine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002212
RECORD_TITLE: Amidopyrine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A069

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$LINK: NIKKAJI J2.331K CH$LINK: PUBCHEM SID:9742
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 232 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aba-9000000000-1c4e7d6f8c8bbdc08335 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 41.000 212871.5 3 42.100 1732675.0 26 44.000 1099011.0 17 46.200 168317.0 3 53.200 54455.5 1 55.100 1079209.0 16 56.200 48594108.0 738 57.300 1198021.0 18 58.300 40584199.0 616 64.900 99010.0 2 66.600 69307.0 1 67.000 777228.5 12 68.100 915842.5 14 69.200 569307.5 9 70.100 28420820.5 431 71.000 297030.0 5 72.100 16584175.0 252 73.300 44554.5 1 73.900 252475.5 4 77.000 5480203.5 83 77.900 252475.5 4 79.300 1544556.0 23 80.300 386139.0 6 81.200 316832.0 5 82.100 1910893.0 29 83.200 3207924.0 49 84.100 2811884.0 43 85.300 232673.5 4 86.000 64356.5 1 87.300 153465.5 2 91.000 564357.0 9 92.300 262376.5 4 94.100 173267.5 3 95.100 559406.5 8 96.100 683169.0 10 97.200 65806996.5 999 98.200 2727725.5 41 99.100 59406.0 1 100.900 64356.5 1 102.900 108911.0 2 104.100 584159.0 9 106.200 6118818.0 93 109.100 74257.5 1 111.300 3029706.0 46 113.300 138614.0 2 115.200 84158.5 1 117.200 425743.0 6 118.300 1158417.0 18 120.300 49505.0 1 121.100 9901.0 1 123.300 658416.5 10 127.600 24752.5 1 128.200 232673.5 4 129.200 69307.0 1 130.000 287129.0 4 130.800 94059.5 1 132.100 579208.5 9 141.400 69307.0 1 143.100 39604.0 1 144.200 74257.5 1 146.900 64356.5 1 148.900 34653.5 1 158.100 74257.5 1 159.000 138614.0 2 174.400 19802.0 1 184.100 34653.5 1 185.300 74257.5 1 199.400 59406.0 1 //