ACCESSION: MSBNK-NAIST-KNA00690
RECORD_TITLE: NAD+; LC-ESI-ITFT; MS2; m/z:541.06; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: NAD+
CH$NAME: NAD
CH$NAME: Nicotinamide adenine dinucleotide
CH$NAME: DPN
CH$NAME: Diphosphopyridine nucleotide
CH$NAME: Nadide
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: CAS 53-84-9
CH$LINK: CHEBI 15846
CH$LINK: KEGG C00003
CH$LINK: KNAPSACK C00007256
CH$LINK: NIKKAJI J136.554A
CH$LINK: PUBCHEM CID:5893
CH$LINK: INCHIKEY BAWFJGJZGIEFAR-NNYOXOHSSA-O

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.899630 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 328.150940
MS$FOCUSED_ION: PRECURSOR_M/Z 541.06

PK$SPLASH: splash10-004i-0018900000-3b774fba9b96129baa6c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  158.919632 159.907440 88
  174.956421 24.374338 13
  193.101044 23.064342 13
  210.975525 102.963242 57
  255.025528 13.112614 7
  272.999878 896.701477 494
  274.112244 295.989288 163
  291.095764 9.520533 5
  328.150940 1813.544189 999
  329.198425 1557.992920 858
  346.060547 1221.631836 673
  347.135864 1234.245972 680
  405.099792 14.286007 8
  407.962646 1046.666260 577
  408.978394 1228.601196 677
  409.604370 6.839820 4
  426.036560 1750.618530 964
  427.119080 1672.505859 921
  442.167297 45.460541 25
  443.199341 130.518936 72
  453.303894 6.672052 4
  468.989868 6.847066 4
  473.134705 4.570590 3
  481.081604 20.380257 11
  505.037231 7.960052 4
  510.515137 5.229918 3
  522.315796 9.229916 5
  523.201233 112.780571 62
//