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MassBank Record: PR100741

NADH; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100741
RECORD_TITLE: NADH; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: NADH
CH$COMPOUND_CLASS: Natural Product; Nicotinamide; Dinucleotides
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: CHEMSPIDER 388299
CH$LINK: KEGG C00004
CH$LINK: PUBCHEM CID:439153
CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N
CH$LINK: COMPTOX DTXSID30889320

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 664.11697
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05dj-5449401000-1c9466169a2e22067bd9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9607 16.46 897
  96.9711 5.894 321
  134.0475 6.287 343
  158.9255 10.16 554
  272.9584 18.33 999
  328.0496 10.51 573
  329.0480 5.132 280
  346.0580 8.703 474
  397.0284 11.09 604
  408.0141 9.459 516
  409.0188 2.83 154
  426.0258 2.973 162
  427.0230 3.053 166
  664.1169 6.975 380
//

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