MassBank Record: MSBNK-BAFG-CSL23111013383
ACCESSION: MSBNK-BAFG-CSL23111013383
RECORD_TITLE: Inosine 5`-monophosphate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-07cr-9100000000-a4d133423cce882626fa
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
39.0233 1.4 358
40.0189 0.4 102
41.039 0.5 128
55.0289 3.9 999
62.9629 1.3 333
65.0131 1.4 358
67.028 0.8 204
80.9736 3.2 819
82.0397 1.2 307
92.0241 1.1 281
94.0398 0.7 179
98.9858 0.6 153
110.0356 1.4 358
119.0335 1.7 435
//