ACCESSION: MSBNK-NAIST-KNA00400
RECORD_TITLE: NADP+; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
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$CHROMATOGRAPHY: RETENTION_TIME 8.862515 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 372.544983
PK$SPLASH: splash10-00dl-0209000700-f79d2a9376be7f2976f7
PK$NUM_PEAK: 285
PK$PEAK: m/z int. rel.int.
100.111848 40083.148438 1
101.095891 18399.621094 1
107.069996 260082.437500 9
123.031368 24709.644531 1
123.051218 40202.687500 1
123.053280 102077.843750 4
123.055343 6314651.000000 223
123.057148 121537.539063 4
123.058695 37502.347656 1
123.079067 20302.896484 1
124.052231 18045.441406 1
124.058233 278877.750000 10
127.766140 14837.294922 1
129.127203 24674.246094 1
136.061516 223076.187500 8
137.132002 57202.058594 2
149.022904 101887.851563 4
155.142891 52908.582031 2
158.096003 26439.568359 1
163.132671 130557.492188 5
167.033727 15319.658203 1
170.096285 50596.164063 2
171.137707 30837.152344 1
171.149125 878721.250000 31
172.152025 39327.019531 1
174.127584 371037.968750 13
175.089843 15725.376953 1
175.130986 18644.013672 1
179.063653 33377.464844 1
186.185345 14163.164063 1
187.126060 279079.875000 10
188.129475 19113.724609 1
190.990043 16501.105469 1
190.992536 23662.355469 1
195.122110 14336.153320 1
199.059899 19749.513672 1
199.179842 123767.375000 4
207.026280 16944.458984 1
220.111375 16144.179688 1
222.112313 327901.343750 12
223.063237 185057.328125 7
223.115476 18812.275391 1
224.123549 14551.546875 1
224.127985 1102318.625000 39
224.133055 14732.240234 1
225.131450 86795.242188 3
233.173966 24490.011719 1
277.200773 15684.875000 1
282.220291 14505.423828 1
307.083094 19291.472656 1
332.561263 24455.640625 1
333.054384 17168.367188 1
335.063363 71496.875000 3
348.070300 20696.808594 1
363.540462 380962.093750 13
364.042427 43230.441406 2
364.064731 15833.099609 1
370.468325 24102.750000 1
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372.481970 22775.458984 1
372.488760 25015.984375 1
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372.496907 16836.671875 1
372.499623 18871.636719 1
372.505055 32208.320313 1
372.510487 27533.910156 1
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372.544440 28262174.000000 999
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372.780878 20570.580078 1
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373.035233 74408.906250 3
373.046120 7492413.000000 265
373.057008 84526.976563 3
373.063813 27038.511719 1
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373.546088 1752012.875000 62
373.556998 14538.888672 1
374.047061 188631.140625 7
374.549043 15242.746094 1
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383.534619 34041.082031 1
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560.077597 15404.191406 1
567.680033 18175.636719 1
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605.025361 16953.005859 1
622.033630 205735.468750 7
623.037019 25380.062500 1
640.044486 14541.050781 1
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675.954792 18936.693359 1
738.229263 16218.746094 1
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744.006543 18591.527344 1
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744.052543 144498.921875 5
744.083213 22079746.000000 780
744.113884 171227.968750 6
744.133055 62729.769531 2
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//
