MassBank Record: MSBNK-BAFG-CSL2311096235
ACCESSION: MSBNK-BAFG-CSL2311096235
RECORD_TITLE: 6-Methylthioinosin; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: 6-Methylthioinosin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H14N4O4S
CH$EXACT_MASS: 298.0736
CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O
CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
CH$LINK: CAS
342-69-8
CH$LINK: INCHIKEY
ZDRFDHHANOYUTE-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 5.666 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0809
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: splash10-016r-8900000000-55f4baabace45cf6d7e4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
40.0267 0.6 30
43.0334 0.7 35
45.0398 0.6 30
54.0274 0.6 30
55.021 0.4 20
57.0374 0.6 30
65.0173 6.3 321
66.0239 0.7 35
67.0327 4.9 249
69.0355 0.6 30
69.9777 0.5 25
70.0422 1.1 56
70.0573 0.4 20
70.9848 6.3 321
71.0146 1.3 66
71.9915 0.6 30
71.9993 0.5 25
77.0163 0.7 35
79.0311 0.8 40
81.0327 1.5 76
82.9836 2.2 112
85.0289 0.8 40
92.0248 12.2 621
93.0321 0.7 35
94.04 1.6 81
97.9937 7.7 392
98.9999 1.9 96
106.0395 2.5 127
107.0474 1.1 56
119.0351 16.9 861
120.0426 0.6 30
121.0502 0.9 45
125.004 19.6 999
126.011 4.5 229
133.0507 0.6 30
134.0578 2.8 142
152.0145 12 611
167.0383 2 101
//
system version 2.2.8-SNAPSHOT