ACCESSION: MSBNK-IPB_Halle-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$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//