ACCESSION: MSBNK-NAIST-KNA00689
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 8.891137 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 328.136047
MS$FOCUSED_ION: PRECURSOR_M/Z 540.05

PK$SPLASH: splash10-004i-0028900000-764e3ecea72fe178a87e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  158.981247 974.367188 43
  175.073578 302.335388 13
  176.926605 20.488382 1
  193.033844 277.039978 12
  211.024567 920.680847 40
  214.072083 38.634727 2
  243.409683 14.607240 1
  255.214386 99.360252 4
  273.085083 7656.157715 336
  276.232300 19.735741 1
  291.112549 144.294769 6
  307.272522 11.481569 1
  328.136047 22775.050781 999
  346.069397 14131.713867 620
  388.278625 66.876831 3
  400.139404 80.271103 4
  405.137573 240.975388 11
  408.021729 14298.802734 627
  408.690186 42.422047 2
  412.122253 44.876457 2
  424.044556 36.989456 2
  426.061157 20874.105469 916
  426.671875 38.939411 2
  442.080566 1157.272583 51
  460.065796 41.128990 2
  480.087524 314.280914 14
  522.179382 774.684570 34
//