MassBank Record: MSBNK-BAFG-CSL23111013369
ACCESSION: MSBNK-BAFG-CSL23111013369
RECORD_TITLE: Inosine 5`-monophosphate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-000i-2900000000-74bacacb2d8cc496655a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
39.0235 0.7 10
41.0389 1 14
55.0296 4.1 60
67.029 1.6 23
69.0338 1.3 19
82.0404 6.2 90
92.0253 2.1 30
94.0402 8.8 128
97.0285 9.1 133
98.9842 0.9 13
110.0347 22.9 335
119.0357 21.7 317
120.0197 2.1 30
137.0462 68.2 999
//