ACCESSION: MSBNK-NAIST-KNA00602
RECORD_TITLE: NAD+; LC-ESI-ITFT; MS2; m/z:620.02; 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 8.870880 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 408.120911
MS$FOCUSED_ION: PRECURSOR_M/Z 620.02

PK$SPLASH: splash10-0a4i-0011953000-4c7b6d94fedf3bf48483
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  175.186188 527.018372 4
  176.993103 993.912842 7
  193.114777 119.106201 1
  211.253662 149.691452 1
  214.143219 471.407379 3
  221.100922 71.691711 1
  237.125488 135.317444 1
  239.016876 474.397766 3
  255.076263 2779.885010 20
  273.142700 29503.960938 208
  291.171265 5187.012207 37
  310.272888 428.820038 3
  328.303986 7290.341797 52
  335.093750 118.998688 1
  346.253906 3491.211182 25
  353.057495 6801.665039 48
  370.168762 155.804459 1
  371.116699 8333.293945 59
  387.148132 953.742676 7
  390.205017 2381.955811 17
  408.120911 141394.984375 999
  424.265320 736.637573 5
  426.207703 19905.498047 141
  449.132568 76.453865 1
  467.140747 3459.944336 24
  468.295227 599.397339 4
  470.160339 650.064758 5
  485.070801 24786.744141 175
  485.688232 128.679825 1
  488.107178 21058.492188 149
  488.779297 156.508209 1
  498.142578 147.800110 1
  504.195313 2327.932861 16
  506.056458 61551.324219 435
  506.698425 328.618378 2
  522.137817 48493.726563 343
  540.060120 6420.406738 45
  560.112122 392.973389 3
  584.162415 5496.924316 39
  601.995056 86991.578125 615
  602.667175 103.085968 1
//