MassBank Record: PB006003



 NAD+; LC-ESI-QTOF; MS2; CE:20 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006003
RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-004i-0020950000-d74b870e54380d36f493 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 123.052 10.010 0 136.060 1121.121 111 137.062 50.050 4 193.048 10.010 0 232.080 2662.663 265 233.082 290.290 28 234.086 10.010 0 250.091 200.200 19 251.095 10.010 0 312.045 30.030 2 328.099 10.010 0 330.056 70.070 6 331.059 10.010 0 335.059 20.020 1 348.066 540.540 53 349.067 50.050 4 370.988 50.050 4 388.999 10.010 0 410.021 70.070 6 415.030 10.010 0 426.070 10.010 0 427.655 10.010 0 428.031 10000.000 999 428.212 10.010 0 428.486 10.010 0 428.785 10.010 0 429.034 1191.191 118 430.035 170.170 16 444.086 410.410 40 445.086 70.070 6 446.100 10.010 0 524.052 4024.024 401 525.056 670.671 66 526.056 110.110 10 529.050 10.010 0 542.062 1991.992 198 543.064 340.340 33 544.067 70.070 6 664.109 310.310 30 664.303 10.010 0 665.107 80.080 7 666.108 10.010 0 //