MassBank Record: MSBNK-BAFG-CSL23111013371
ACCESSION: MSBNK-BAFG-CSL23111013371
RECORD_TITLE: Inosine 5`-monophosphate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-07vu-9700000000-cc1b2d042a11c77ba374
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
39.0229 1.6 183
41.0388 0.9 103
55.0296 6 688
65.0136 1.6 183
67.0288 2.4 275
69.0332 1 114
80.9735 1.4 160
82.0401 5.2 597
83.0237 0.5 57
92.0245 2.7 310
93.0063 0.4 45
94.04 3.6 413
97.029 3 344
98.9828 0.6 68
110.0349 7.8 895
119.0351 8.7 999
120.0186 1.1 126
137.0449 8.4 964
//