MassBank Record: KO000376



 Bumetanide; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000376
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:10 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 B093

CH$NAME: Bumetanide CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H20N2O5S CH$EXACT_MASS: 364.10929 CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O CH$IUPAC: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) CH$LINK: KEGG C06859 CH$LINK: PUBCHEM SID:9077
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0009000000-2a72173931dce5701622 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 58.900 143564.5 3 110.800 54455.5 1 112.900 34653.5 1 114.600 14851.5 1 117.100 118812.0 2 119.300 267327.0 5 127.100 24752.5 1 129.200 29703.0 1 137.300 430693.5 8 143.200 34653.5 1 147.300 54455.5 1 151.400 99010.0 2 156.800 89109.0 2 157.400 89109.0 2 165.100 143564.5 3 166.100 74257.5 1 169.100 69307.0 1 183.100 49505.0 1 187.100 19802.0 1 188.500 24752.5 1 197.100 59406.0 1 198.800 252475.5 5 201.400 44554.5 1 205.300 49505.0 1 212.900 14851.5 1 223.300 173267.5 3 225.100 74257.5 1 228.800 59406.0 1 241.500 108911.0 2 244.800 29703.0 1 250.900 39604.0 1 255.000 69307.0 1 258.900 94059.5 2 269.100 64356.5 1 281.000 559406.5 11 285.000 19802.0 1 287.000 54455.5 1 295.400 39604.0 1 300.900 69307.0 1 303.300 415842.0 8 313.200 74257.5 1 317.500 64356.5 1 319.400 415842.0 8 325.100 534654.0 10 327.200 54455.5 1 345.300 74257.5 1 363.500 52802033.0 999 381.700 49505.0 1 //