ACCESSION: MSBNK-NAIST-KNA00781
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$CHROMATOGRAPHY: RETENTION_TIME 8.889110 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 408.052551
MS$FOCUSED_ION: PRECURSOR_M/Z 620.02
PK$SPLASH: splash10-0a4i-0011953000-981d13d6b50f18ebc910
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
175.174728 1344.917603 6
177.047180 2027.294922 9
193.125336 545.083313 2
211.132980 428.419067 2
214.166962 908.432190 4
239.015152 482.679352 2
255.101990 5514.360840 25
273.053223 48338.816406 218
291.149231 9816.179688 44
309.190674 114.265236 1
310.182648 636.261169 3
328.140869 11139.587891 50
334.980591 215.213242 1
346.203796 6485.022461 29
353.089783 11469.299805 52
369.229919 181.443359 1
371.079529 14697.143555 66
387.198425 1397.771240 6
390.178101 3449.154053 16
408.052551 221510.156250 999
408.929443 168.894836 1
424.082520 577.863525 3
426.070068 33390.097656 151
450.183167 165.405334 1
467.086792 7104.123047 32
468.315674 410.022156 2
470.115112 688.047424 3
485.131470 42591.804688 192
488.151917 34208.984375 154
498.219727 443.473969 2
504.139343 5082.979004 23
506.000061 103939.718750 469
506.604980 543.841797 2
522.070984 78607.367188 355
522.695007 232.122635 1
540.033508 10514.012695 47
540.757019 333.680664 2
548.151245 168.702362 1
560.178528 353.955627 2
584.074707 8369.804688 38
602.009888 145259.921875 655
//
