ACCESSION: MSBNK-BAFG-CSL23111015899
RECORD_TITLE: Nadide; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nadide
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₂₁H₂₇N₇O₁₄P₂
CH$EXACT_MASS: 663.1091
CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)(OCC3C(O)C(O)C(N4C=NC5=C4N=CN=C5N)O3)=O)=O
CH$IUPAC: InChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1
CH$LINK: CAS 53-84-9
CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.094 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 662.1018
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-05di-3955300000-c7a5e9690e31f26604d1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9574 3.8 550
  96.9673 1.3 188
  134.047 3.9 564
  158.9254 6.6 955
  174.979 0.9 130
  176.9369 0.5 72
  272.9558 6.9 999
  328.0441 5.4 781
  346.0538 1.8 260
  408.0103 3.4 492
  426.0209 1.7 246
  540.0457 0.4 57
//