ACCESSION: MSBNK-NAIST-KNA00268
RECORD_TITLE: NADH; 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
CH$NAME: NADH
CH$NAME: DPNH
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C21H29N7O14P2
CH$EXACT_MASS: 665.12477
CH$SMILES: NC(=O)C(C5)=CN(C=C5)[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](O)[C@@H]2n(c4)c(n3)c(n4)c(N)nc3)1
CH$IUPAC: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
CH$LINK: CAS
58-68-4
CH$LINK: CHEBI
16908
CH$LINK: KEGG
C00004
CH$LINK: KNAPSACK
C00019343
CH$LINK: NIKKAJI
J213.546I
CH$LINK: PUBCHEM 3306
CH$LINK: INCHIKEY
BOPGDPNILDQYTO-NNYOXOHSSA-N
CH$LINK: COMPTOX
DTXSID30889320
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.523573 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 333.570099
PK$SPLASH: splash10-001i-0309002000-5d7da44a4df31a86074d
PK$NUM_PEAK: 280
PK$PEAK: m/z int. rel.int.
100.111848 167222.578125 17
101.095891 17003.183594 2
102.033553 89961.179688 9
102.091202 30821.468750 3
107.069996 14391.243164 1
110.019964 190700.765625 19
110.521485 6804.320801 1
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112.017680 17147.308594 2
113.963374 23385.361328 2
122.963604 8282.048828 1
123.055085 89309.117188 9
125.070792 15965.954102 2
128.106709 28597.496094 3
129.127203 27913.607422 3
130.158817 6140.733887 1
130.491545 12254.345703 1
133.079206 21160.494141 2
136.021355 6674.909668 1
136.061516 108939.828125 11
137.132305 71581.375000 7
139.982008 48422.417969 5
141.958490 32052.919922 3
143.081357 126734.859375 13
149.023248 218075.578125 22
150.026498 9766.649414 1
151.096379 256819.421875 26
152.099766 6347.281738 1
154.990068 25736.533203 3
155.142891 87058.406250 9
156.146006 5183.696289 1
158.002927 54689.281250 5
158.096379 63944.468750 6
158.961247 22280.191406 2
159.099511 5196.678223 1
159.112399 8578.381836 1
162.998158 29949.263672 3
163.133065 264615.781250 26
163.135426 5184.642090 1
164.136124 5496.353027 1
167.033727 36617.222656 4
168.122845 53512.953125 5
170.096285 103270.804688 10
171.110223 6279.461426 1
171.138130 61050.718750 6
171.141936 5874.083496 1
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171.147011 20806.546875 2
171.149125 1348471.625000 135
171.151663 21397.785156 2
171.155892 6089.853027 1
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172.169519 7755.029297 1
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182.138689 5278.833008 1
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183.083955 6232.804688 1
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187.129445 6424.402344 1
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240.179785 7612.015625 1
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333.570466 10013166.000000 999
333.577370 141920.765625 14
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//
