MassBank Record: KO002211



 Amidopyrine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002211
RECORD_TITLE: Amidopyrine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 232 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0592-9100000000-bbc78ee3e540bd560a88 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 40.900 54455.5 1 42.100 1346536.0 11 43.200 227723.0 2 44.000 1341585.5 11 46.200 237624.0 2 53.900 39604.0 1 55.000 836634.5 7 56.200 62970360.0 515 57.200 950496.0 8 58.100 70386209.0 576 65.200 168317.0 1 67.000 544555.0 4 67.900 1341585.5 11 68.900 366337.0 3 70.000 67153532.5 550 71.500 524753.0 4 72.100 43074300.5 353 73.200 84158.5 1 74.100 381188.5 3 77.000 3217825.0 26 78.000 153465.5 1 79.100 930694.0 8 80.100 648515.5 5 80.800 277228.0 2 82.100 6940601.0 57 83.300 3029706.0 25 84.100 11603972.0 95 85.400 801981.0 7 86.300 227723.0 2 87.000 960397.0 8 90.900 425743.0 3 91.900 301980.5 2 94.200 410891.5 3 95.100 504951.0 4 96.100 1990101.0 16 97.100 122034775.5 999 98.100 32099042.0 263 99.000 1712873.0 14 100.000 29703.0 1 101.300 29703.0 1 102.900 89109.0 1 104.200 747525.5 6 105.500 143564.5 1 106.100 17064373.5 140 108.900 79208.0 1 111.200 21985170.5 180 113.100 4648519.5 38 114.200 84158.5 1 115.300 178218.0 1 116.400 54455.5 1 117.200 410891.5 3 118.100 5732679.0 47 120.100 247525.0 2 120.600 19802.0 1 123.300 1415843.0 12 125.200 39604.0 1 127.100 39604.0 1 128.000 787129.5 6 128.900 188119.0 2 130.200 628713.5 5 130.900 163366.5 1 131.900 2633666.0 22 133.200 509901.5 4 134.100 430693.5 4 135.900 24752.5 1 136.500 24752.5 1 140.100 34653.5 1 141.100 198020.0 2 141.800 74257.5 1 144.100 198020.0 2 144.400 34653.5 1 145.400 64356.5 1 146.300 400990.5 3 147.100 252475.5 2 149.400 707921.5 6 153.300 14851.5 1 156.800 84158.5 1 157.900 143564.5 1 159.100 1158417.0 9 170.000 19802.0 1 171.300 178218.0 1 172.200 108911.0 1 173.200 178218.0 1 174.100 29703.0 1 175.500 44554.5 1 177.300 59406.0 1 185.200 480198.5 4 188.000 84158.5 1 199.000 94059.5 1 199.300 222772.5 2 201.200 34653.5 1 202.100 153465.5 1 216.100 460396.5 4 //