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MassBank Record: EQ284355

Valganciclovir; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ284355
RECORD_TITLE: Valganciclovir; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2843

CH$NAME: Valganciclovir
CH$NAME: (2S)-2-amino-3-methyl-butyric acid [2-[(2-amino-6-keto-3H-purin-9-yl)methoxy]-3-hydroxy-propyl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N6O5
CH$EXACT_MASS: 354.16517
CH$SMILES: O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C
CH$IUPAC: InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1
CH$LINK: CAS 175865-60-8
CH$LINK: KEGG D02495
CH$LINK: PUBCHEM CID:64147
CH$LINK: INCHIKEY WPVFJKSGQUFQAP-GKAPJAKFSA-N
CH$LINK: CHEMSPIDER 57721
CH$LINK: COMPTOX DTXSID8048288

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 353.158
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1579
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0159-1900000000-58d3e9baef3c5fcd5255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.18
  65.9985 C3NO- 1 65.9985 -1.02
  66.0097 C2N3- 1 66.0098 -0.31
  67.0302 C3H3N2- 1 67.0302 -0.17
  71.0252 C2H3N2O- 1 71.0251 2.02
  78.0097 C3N3- 1 78.0098 -0.26
  82.0411 C3H4N3- 1 82.0411 -0.13
  90.0098 C4N3- 1 90.0098 -0.12
  92.0254 C4H2N3- 1 92.0254 -0.01
  93.0095 C4HN2O- 1 93.0094 0.47
  94.0412 C4H4N3- 1 94.0411 0.84
  106.0048 C4N3O- 1 106.0047 0.99
  106.0286 C4H2N4- 1 106.0285 0.62
  106.041 C5H4N3- 1 106.0411 -0.2
  107.0363 C4H3N4- 1 107.0363 0.28
  108.0203 C4H2N3O- 1 108.0203 0.14
  116.0718 C5H10NO2- 1 116.0717 0.58
  118.0413 C6H4N3- 1 118.0411 2.28
  119.0363 C5H3N4- 1 119.0363 -0.08
  120.0204 C5H2N3O- 1 120.0203 0.37
  120.0567 C6H6N3- 1 120.0567 -0.09
  126.0309 C4H4N3O2- 1 126.0309 0.08
  132.0315 C5H2N5- 1 132.0316 -0.37
  133.0156 C5HN4O- 1 133.0156 0.12
  134.036 C6H4N3O- 1 134.036 0.18
  135.0312 C5H3N4O- 1 135.0312 -0.18
  144.0315 C6H2N5- 1 144.0316 -0.48
  145.0521 C7H5N4- 1 145.052 0.9
  149.0342 C5H3N5O- 1 149.0343 -0.46
  150.042 C5H4N5O- 1 150.0421 -0.69
  151.0261 C5H3N4O2- 1 151.0261 -0.26
  162.0421 C6H4N5O- 1 162.0421 -0.08
  176.058 C7H6N5O- 1 176.0578 1.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0145 31605 110
  65.9985 11692.3 40
  66.0097 36034.6 125
  67.0302 22737.3 79
  71.0252 1173 4
  78.0097 7696.7 26
  82.0411 13727.9 47
  90.0098 6498 22
  92.0254 88581 308
  93.0095 1425.8 4
  94.0412 4646 16
  106.0048 871.8 3
  106.0286 3115.8 10
  106.041 4251.9 14
  107.0363 38069.3 132
  108.0203 31420.1 109
  116.0718 286470.9 999
  118.0413 1681.3 5
  119.0363 210170.3 732
  120.0204 10303.5 35
  120.0567 4039.5 14
  126.0309 158706.1 553
  132.0315 1649.9 5
  133.0156 226547.7 790
  134.036 131587.4 458
  135.0312 4893 17
  144.0315 8291.8 28
  145.0521 1076.1 3
  149.0342 1489.1 5
  150.042 73892.2 257
  151.0261 23827.4 83
  162.0421 80126.6 279
  176.058 3431.7 11
//

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