ACCESSION: MSBNK-IPB_Halle-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$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
CH$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$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O
CH$LINK: PUBCHEM CID:5893

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
//