ACCESSION: MSBNK-NAIST-KNA00601
RECORD_TITLE: NAD+; LC-ESI-ITFT; MS2; m/z:540.05; 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 8.867368 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 426.028625
MS$FOCUSED_ION: PRECURSOR_M/Z 540.05

PK$SPLASH: splash10-004i-0028900000-8ec9bcaf25513495b979
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  158.966171 1095.564209 45
  171.118103 22.548923 1
  175.044434 310.299744 13
  177.027145 24.080713 1
  181.222504 18.022007 1
  193.055771 298.369232 12
  211.076843 943.855713 39
  227.043762 21.016695 1
  255.011139 92.154823 4
  273.103882 9058.827148 374
  291.179138 177.635590 7
  328.150696 24078.886719 994
  346.081665 14182.332031 586
  387.984375 182.090515 8
  400.122009 186.930771 8
  405.060547 193.861771 8
  408.052063 16897.371094 698
  412.138184 16.510679 1
  422.897034 22.565992 1
  426.028625 24188.468750 999
  426.715942 75.256500 3
  442.179871 1229.171997 51
  450.066284 16.520376 1
  460.186218 15.028116 1
  466.231934 15.012628 1
  467.811584 50.446709 2
  480.186707 266.380432 11
  492.242371 27.111309 1
  522.125305 1015.987854 42
//