ACCESSION: MSBNK-Eawag-EQ328803
RECORD_TITLE: Penciclovir; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-d498bce256e98e4cf88c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 1.03
  57.0699 C4H9+ 1 57.0699 0.06
  65.0385 C5H5+ 1 65.0386 -1.33
  67.0542 C5H7+ 1 67.0542 -0.84
  85.0647 C5H9O+ 1 85.0648 -0.72
  103.0753 C5H11O2+ 1 103.0754 -0.83
  109.0508 C4H5N4+ 1 109.0509 -0.39
  110.0347 C4H4N3O+ 1 110.0349 -1.53
  128.0454 C4H6N3O2+ 1 128.0455 -0.26
  135.03 C5H3N4O+ 1 135.0301 -0.94
  152.0567 C5H6N5O+ 1 152.0567 0.02
  153.0404 C5H5N4O2+ 1 153.0407 -2.23
  254.1246 C10H16N5O3+ 1 254.1248 -0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0335 931610 1
  57.0699 6851285.5 12
  65.0385 1135276.9 2
  67.0542 35253872 62
  85.0647 15989246 28
  103.0753 1030264.6 1
  109.0508 1880518.2 3
  110.0347 5654727 10
  128.0454 3087363.5 5
  135.03 21208950 37
  152.0567 559765184 999
  153.0404 18036540 32
  254.1246 6008995 10
//