ACCESSION: MSBNK-NAIST-KNA00610
RECORD_TITLE: NADP+; 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$NAME: NADP+
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 8.904257 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 408.044434
MS$FOCUSED_ION: PRECURSOR_M/Z 620.02
PK$SPLASH: splash10-0a4i-0011953000-c328377f842fac60b55e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
175.146744 892.910583 5
177.086456 1351.910767 8
193.159317 478.380310 3
211.140930 157.650330 1
214.212234 583.572937 3
239.035950 475.960510 3
255.005707 3805.885986 21
273.123779 38962.285156 219
291.156311 7940.031250 45
310.311646 712.227844 4
328.213043 8869.009766 50
335.164917 300.338379 2
346.187805 3976.486572 22
353.138000 9787.737305 55
369.152100 350.143402 2
371.151245 9970.097656 56
387.227478 1079.755371 6
390.215454 2440.897461 14
408.044434 177351.015625 999
408.685059 457.754272 3
424.338867 268.894379 2
426.140686 25323.134766 143
448.968506 116.693169 1
467.008972 4885.455078 28
468.152222 377.495911 2
470.185669 410.477600 2
474.286011 117.962555 1
485.185059 33972.031250 191
488.045044 27341.300781 154
488.688782 122.324318 1
504.177551 2785.145020 16
506.065491 81591.890625 460
522.153320 60940.453125 343
522.757629 143.639725 1
540.085876 6791.474609 38
560.140198 206.249405 1
584.179016 9006.139648 51
602.034607 109701.031250 618
602.676453 268.437469 2
//
