MassBank Record: PB006001



 NAD+; LC-ESI-QTOF; MS2; CE:10 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006001
RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:10 eV; M+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2581
COMMENT: CONFIDENCE: confident structure

CH$NAME: NAD+ CH$NAME: Nicotinamide dinucleotide CH$NAME: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C21H28N7O14P2 CH$EXACT_MASS: 664.11695 CH$SMILES: [H]N([H])c(n5)c(n4)c(nc([H])5)n(c([H])4)C([H])(O1)C([H])(O[H])C([H])(O[H])C([H])1C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])(O2)C([H])(O[H])C([H])(O[H])C([H])2[n+1](c([H])3)c([H])c(C(N)=O)c([H])c([H])3 CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 CH$LINK: INCHIKEY SENPVEZBRZQVST-HISDBWNOSA-O CH$LINK: PUBCHEM CID:165491
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-03di-0000059000-1b20990e7cd9cd339b93 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 123.049 10.010 0 136.061 70.070 6 232.080 340.340 33 233.084 20.020 1 250.090 30.030 2 335.072 10.010 0 348.064 60.060 5 410.022 10.010 0 428.032 840.841 83 429.036 70.070 6 444.083 40.040 3 524.053 2472.472 246 525.056 420.420 41 525.184 10.010 0 526.055 60.060 5 529.053 30.030 2 542.063 4584.584 457 542.350 10.010 0 543.065 680.681 67 544.071 100.100 9 544.200 10.010 0 663.618 10.010 0 663.903 10.010 0 664.110 10000.000 999 664.294 20.020 1 664.498 30.030 2 664.691 20.020 1 664.895 10.010 0 665.112 2272.272 226 665.264 10.010 0 665.433 10.010 0 665.659 10.010 0 666.114 370.370 36 667.118 30.030 2 933.017 10.010 0 //