MassBank Record: KO000379



 Bumetanide; 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: KO000379
RECORD_TITLE: Bumetanide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9100000000-4d303174266311856c28 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 59.300 599010.5 32 61.900 569307.5 30 64.300 84158.5 4 65.400 19802.0 1 77.100 19802.0 1 79.000 69307.0 4 80.100 18905959.5 999 89.200 178218.0 9 90.700 69307.0 4 92.500 747525.5 39 93.100 153465.5 8 95.000 24752.5 1 97.000 262376.5 14 99.200 54455.5 3 104.800 69307.0 4 106.100 49505.0 3 107.000 148515.0 8 108.000 193069.5 10 110.800 49505.0 3 111.100 84158.5 4 112.400 14851.5 1 115.100 69307.0 4 117.000 509901.5 27 119.500 74257.5 4 120.700 103960.5 5 122.000 69307.0 4 122.900 39604.0 2 134.100 29703.0 2 136.900 64356.5 3 139.000 103960.5 5 140.800 59406.0 3 144.400 19802.0 1 147.100 44554.5 2 148.000 59406.0 3 150.700 39604.0 2 151.200 49505.0 3 152.000 79208.0 4 155.900 79208.0 4 157.100 44554.5 2 158.800 99010.0 5 163.000 103960.5 5 164.300 341584.5 18 165.500 163366.5 9 169.900 84158.5 4 172.300 54455.5 3 173.400 14851.5 1 178.300 123762.5 7 179.000 99010.0 5 180.000 74257.5 4 181.100 39604.0 2 182.900 44554.5 2 184.000 19802.0 1 187.700 34653.5 2 194.000 49505.0 3 197.300 39604.0 2 198.200 331683.5 18 198.900 123762.5 7 199.700 44554.5 2 207.200 396040.0 21 209.000 64356.5 3 212.100 19802.0 1 226.800 44554.5 2 227.600 24752.5 1 237.400 396040.0 21 238.300 59406.0 3 239.100 34653.5 2 240.300 19802.0 1 246.000 39604.0 2 255.300 34653.5 2 262.100 138614.0 7 //