ACCESSION: MSBNK-RIKEN-PR100693
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_MODE 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$SPLASH: splash10-00ea-1219600000-1e722b38e19c9839c336
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.9632 8.054 488
  96.9696 3.107 188
  134.0517 13.8 836
  158.9350 3.627 220
  211.0079 2.027 123
  272.9724 5.484 332
  273.9734 2.029 123
  312.9608 6.433 390
  328.0609 1.979 120
  328.9352 2.042 124
  346.0602 5.122 310
  370.7375 2.302 139
  371.7307 3.798 230
  372.7241 7.375 447
  373.7275 7.322 444
  374.7275 5.227 317
  375.7277 5.476 332
  376.7281 3.592 218
  377.7244 2.28 138
  397.0280 2.144 130
  408.0316 3.524 213
  430.0064 6.255 379
  448.0157 16.49 999
  485.9870 6.84 414
  490.0321 9.275 562
  664.5071 2.421 147
//