ACCESSION: MSBNK-NAIST-KNA00209
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] NADP+ (exact mass = 743.07545) and NAD+ (exact mass = 663.10912) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: NADP+
CH$NAME: NADP
CH$NAME: Nicotinamide adenine dinucleotide phosphate
CH$NAME: beta-Nicotinamide adenine dinucleotide phosphate
CH$NAME: TPN
CH$NAME: Triphosphopyridine nucleotide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H29N7O17P3+
CH$EXACT_MASS: 744.08328
CH$SMILES: NC(=O)c(c5)c[n+1](cc5)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]2n(c3)c(n4)c(c(N)nc4)n3)1
CH$IUPAC: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS
53-59-8
CH$LINK: CHEBI
18009
CH$LINK: KEGG
C00006
CH$LINK: NIKKAJI
J247.824B
CH$LINK: PUBCHEM
CID:5886
CH$LINK: INCHIKEY
XJLXINKUBYWONI-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 POSITIVE
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 8.858158 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 372.544342
PK$SPLASH: splash10-00dl-0209003700-0c265735c96eae7983b6
PK$NUM_PEAK: 445
PK$PEAK: m/z int. rel.int.
101.095891 34269.875000 1
107.069786 23242.296875 1
122.983953 14527.119141 1
123.031368 33664.871094 1
123.048639 27897.648438 1
123.050702 52896.015625 2
123.053022 83121.257813 3
123.055085 8068651.500000 329
123.057406 72790.335938 3
123.058695 18470.486328 1
123.059468 45031.496094 2
123.061273 22173.398438 1
123.062047 22805.851563 1
123.078810 28086.902344 1
124.058233 380901.062500 16
129.126926 17424.687500 1
136.061516 269497.468750 11
137.132002 52119.371094 2
141.944115 12338.135742 1
143.060993 12818.699219 1
149.022904 62437.343750 3
155.142526 51357.824219 2
163.132278 48263.789063 2
167.033320 14779.144531 1
170.096285 40721.808594 2
171.137707 16798.363281 1
171.148702 588829.125000 24
172.152452 27143.027344 1
174.127150 194928.578125 8
175.130548 12548.710938 1
179.063653 21014.164063 1
184.466484 14246.507813 1
186.184865 16771.337891 1
187.125577 187229.546875 8
188.128987 13845.117188 1
190.986553 27643.683594 1
190.988548 28987.179688 1
199.179842 84683.609375 3
207.025717 47054.734375 2
220.111375 13518.422852 1
222.111688 412264.218750 17
223.063237 526308.937500 21
223.115476 27801.164063 1
224.062720 52180.347656 2
224.065887 14561.783203 1
224.127351 1140106.250000 46
225.060006 15257.078125 1
225.130812 78559.984375 3
232.082253 12721.269531 1
233.173966 36093.265625 1
277.200773 16873.826172 1
282.220291 14618.564453 1
321.226716 12944.212891 1
332.455900 23776.464844 1
332.532626 19793.488281 1
332.541790 33109.871094 1
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332.552099 66676.265625 3
332.561263 8862223.000000 361
332.569281 29189.074219 1
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332.575009 14256.957031 1
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332.591048 16251.361328 1
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333.055532 15680.867188 1
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372.544440 24506686.000000 999
372.556664 137869.875000 6
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372.776800 16709.527344 1
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373.044759 6040962.000000 246
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744.079379 22757322.000000 928
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//
