ACCESSION: MSBNK-NAIST-KNA00688
RECORD_TITLE: NAD+; LC-ESI-ITFT; MS; 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 8.881592 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 540.053223
PK$SPLASH: splash10-0006-0001092010-94b06b6da8f548121f17
PK$NUM_PEAK: 293
PK$PEAK: m/z int. rel.int.
109.029627 27931.449219 4
115.003656 4499.514160 1
122.037119 24818.390625 3
123.044822 4874.493652 1
133.014007 115409.593750 14
133.016325 5107.490723 1
134.037186 4495.859375 1
134.047155 62621.640625 8
135.044936 75413.046875 9
150.979901 15756.536133 2
158.921918 5150.783203 1
158.924946 146575.265625 18
158.927974 5928.313477 1
174.979931 31909.541016 4
176.935622 11246.124023 1
179.034213 9966.001953 1
192.990400 37311.550781 5
194.977025 4660.259766 1
196.052894 4094.431885 1
196.057562 4736.691895 1
196.058599 5515.301758 1
196.061192 245286.578125 31
196.065342 8826.095703 1
197.064500 13815.405273 2
211.000984 77901.765625 10
218.042514 4408.132813 1
229.011286 5915.339844 1
230.945855 9590.325195 1
232.037162 8177.315430 1
254.945407 12004.026367 2
259.022108 5386.692383 1
266.961929 4899.827637 1
271.058062 5917.354980 1
272.942962 4832.600098 1
272.949778 10939.757813 1
272.956594 402962.125000 51
272.963410 13614.704102 2
273.959604 17349.478516 2
290.966890 38661.910156 5
294.028071 4451.384277 1
300.817930 8274.596680 1
304.983009 38053.320313 5
306.049428 5126.194824 1
328.035671 9122.694336 1
328.044651 358169.531250 45
328.053631 10561.028320 1
329.041487 4532.188477 1
329.048253 34866.578125 4
330.048537 4382.513184 1
330.082525 7153.089355 1
346.036171 4990.794434 1
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540.054094 7960020.500000 999
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542.039453 4430.515137 1
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558.082376 27096.337891 3
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//
