ACCESSION: MSBNK-IPB_Halle-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$SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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
//