ACCESSION: MSBNK-BAFG-CSL23111013381
RECORD_TITLE: Inosine 5`-monophosphate; LC-ESI-QTOF; MS2; 90 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$NAME: Inosine 5`-monophosphate
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₀H₁₃N₄O₈P
CH$EXACT_MASS: 348.0471
CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O
CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)
CH$LINK: CAS 131-99-7
CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2.062 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 349.0544
MS$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$SPLASH: splash10-00kr-4900000000-135b4e951e2dbf0af6b7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.0229 0.7 21
  41.0395 0.8 24
  55.0294 3.9 118
  65.0135 1.1 33
  67.0296 2.3 69
  69.0332 1.1 33
  80.9735 0.8 24
  82.0398 6.1 185
  83.0231 0.6 18
  92.0246 2.2 66
  93.01 0.6 18
  94.04 6.4 194
  97.0291 7.1 215
  98.9828 0.7 21
  110.0352 11.6 352
  119.0353 20.2 613
  120.0201 1.8 54
  137.0459 32.9 999
//