MassBank Record: PB006002



 NAD+; LC-ESI-QTOF; MS2; CE:15 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006002
RECORD_TITLE: NAD+; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-0096-0010392000-c7aac3decfe86944a405 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 136.060 690.691 68 137.060 20.020 1 219.087 10.010 0 232.080 2402.402 239 233.083 290.290 28 234.075 10.010 0 250.090 240.240 23 328.099 10.010 0 330.055 50.050 4 335.063 60.060 5 348.066 270.270 26 349.067 10.010 0 370.989 100.100 9 371.993 10.010 0 388.998 10.010 0 410.022 70.070 6 415.033 10.010 0 427.587 10.010 0 428.032 6696.697 668 428.203 10.010 0 428.364 10.010 0 428.462 10.010 0 429.034 720.721 71 429.166 10.010 0 430.038 120.120 11 431.034 10.010 0 444.088 290.290 28 445.090 50.050 4 511.045 20.020 1 523.668 10.010 0 524.052 10000.000 999 524.513 20.020 1 524.653 10.010 0 524.775 10.010 0 524.890 10.010 0 525.056 1671.672 166 525.205 30.030 2 526.054 280.280 27 527.051 10.010 0 529.054 100.100 9 530.060 20.020 1 541.869 10.010 0 542.063 9469.470 945 542.302 20.020 1 542.419 10.010 0 542.597 10.010 0 542.744 10.010 0 543.067 1621.622 161 544.067 260.260 25 545.065 20.020 1 664.110 4354.355 434 664.253 60.060 5 664.460 10.010 0 665.112 1071.071 106 665.308 20.020 1 665.425 10.010 0 666.114 220.220 21 667.117 10.010 0 //