ACCESSION: MSBNK-Eawag-EQ328805
RECORD_TITLE: Penciclovir; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3288

CH$NAME: Penciclovir
CH$NAME: 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N₅O₃
CH$EXACT_MASS: 253.11749
CH$SMILES: C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
CH$LINK: CAS 39809-25-1
CH$LINK: CHEMSPIDER 4563
CH$LINK: COMPTOX DTXSID9046491
CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N
CH$LINK: KEGG C07417
CH$LINK: PUBCHEM CID:135398748

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 1.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1248
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-0udi-0900000000-19ad8b8788d0275996b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  55.0292 C2H3N2+ 1 55.0291 1.55
  55.0542 C4H7+ 1 55.0542 0.24
  57.0335 C3H5O+ 1 57.0335 0.68
  57.0699 C4H9+ 1 57.0699 -0.29
  65.0385 C5H5+ 1 65.0386 -0.56
  67.0542 C5H7+ 1 67.0542 -0.84
  67.9893 C3O2+ 1 67.9893 0.58
  80.0242 C3H2N3+ 1 80.0243 -1.92
  82.0399 C3H4N3+ 1 82.04 -1.02
  83.0239 C3H3N2O+ 1 83.024 -1.19
  85.0647 C5H9O+ 1 85.0648 -1.19
  93.0082 C4HN2O+ 1 93.0083 -1.6
  107.0352 C4H3N4+ 1 107.0352 -0.58
  109.0508 C4H5N4+ 1 109.0509 -0.57
  110.0348 C4H4N3O+ 1 110.0349 -0.89
  128.0453 C4H6N3O2+ 1 128.0455 -0.88
  134.046 C5H4N5+ 1 134.0461 -0.68
  135.03 C5H3N4O+ 1 135.0301 -0.87
  136.0141 C5H2N3O2+ 1 136.0142 -0.39
  152.0566 C5H6N5O+ 1 152.0567 -0.57
  153.0405 C5H5N4O2+ 1 153.0407 -1.12
  154.0246 C5H4N3O3+ 1 154.0247 -1.02
  155.0445 C6H7N2O3+ 2 155.0451 -3.86
  167.0568 C6H7N4O2+ 1 167.0564 2.74
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0023 702089.3 4
  55.0292 997780.4 7
  55.0542 694332.5 4
  57.0335 1042591.9 7
  57.0699 3545028.8 25
  65.0385 3318349 23
  67.0542 23658988 167
  67.9893 210804.9 1
  80.0242 2004139.9 14
  82.0399 2330320 16
  83.0239 203453.8 1
  85.0647 1273136.8 9
  93.0082 987139.8 7
  107.0352 2974477.5 21
  109.0508 7389406 52
  110.0348 60215388 427
  128.0453 17355952 123
  134.046 6116199 43
  135.03 109738736 778
  136.0141 2697986.8 19
  152.0566 140745920 999
  153.0405 118962344 844
  154.0246 2210691.2 15
  155.0445 263512.7 1
  167.0568 200463.9 1
//