ACCESSION: MSBNK-Eawag-EQ328852
RECORD_TITLE: Penciclovir; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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 252.1103
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1102
MS$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$SPLASH: splash10-0udi-0790000000-212e25de28163f343cac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.64
66.0097 C2N3- 1 66.0098 -0.77
82.0411 C3H4N3- 1 82.0411 0.36
106.0284 C4H2N4- 1 106.0285 -1.27
107.0363 C4H3N4- 1 107.0363 -0.09
108.0203 C4H2N3O- 1 108.0203 -0.14
125.0469 C4H5N4O- 1 125.0469 -0.19
126.0309 C4H4N3O2- 1 126.0309 0.16
133.0156 C5HN4O- 1 133.0156 0.04
137.0719 C7H9N2O- 1 137.072 -1.29
149.0342 C5H3N5O- 1 149.0343 -0.46
150.042 C5H4N5O- 1 150.0421 -0.82
152.0575 C5H6N5O- 1 152.0578 -1.53
204.089 C9H10N5O- 1 204.0891 -0.51
209.1045 C9H13N4O2- 1 209.1044 0.39
210.0883 C9H12N3O3- 1 210.0884 -0.31
220.0838 C9H10N5O2- 1 220.084 -0.99
222.0993 C9H12N5O2- 1 222.0996 -1.66
232.0839 C10H10N5O2- 1 232.084 -0.55
234.0992 C10H12N5O2- 1 234.0996 -1.83
252.1101 C10H14N5O3- 1 252.1102 -0.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0145 123002 7
66.0097 20127.5 1
82.0411 33759.1 2
106.0284 25023.5 1
107.0363 163562.8 10
108.0203 138906.3 8
125.0469 167664.9 10
126.0309 70503.3 4
133.0156 824208.8 50
137.0719 28302.5 1
149.0342 127294.4 7
150.042 11634768 714
152.0575 54781.8 3
204.089 76575.6 4
209.1045 102623.5 6
210.0883 170831.7 10
220.0838 74312.7 4
222.0993 35385.9 2
232.0839 112009.2 6
234.0992 60259.7 3
252.1101 16273554 999
//