ACCESSION: MSBNK-Eawag-EQ328806
RECORD_TITLE: Penciclovir; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0udr-1900000000-5c4ec47a69c82954d428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
55.0291 C2H3N2+ 1 55.0291 0.64
55.0543 C4H7+ 1 55.0542 0.79
57.0335 C3H5O+ 1 57.0335 1.03
57.0699 C4H9+ 1 57.0699 0.76
65.0134 C3HN2+ 1 65.0134 -0.07
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.55
67.9893 C3O2+ 1 67.9893 0.14
68.0131 C3H2NO+ 1 68.0131 -0.59
80.0243 C3H2N3+ 1 80.0243 -0.79
82.0399 C3H4N3+ 1 82.04 -0.65
83.024 C3H3N2O+ 1 83.024 0.13
85.0647 C5H9O+ 1 85.0648 -1.19
92.0243 C4H2N3+ 1 92.0243 -0.36
93.0083 C4HN2O+ 1 93.0083 -0.64
97.0272 C3H3N3O+ 1 97.0271 1.41
98.0349 C3H4N3O+ 1 98.0349 -0.08
107.0352 C4H3N4+ 1 107.0352 -0.58
109.0508 C4H5N4+ 1 109.0509 -0.3
110.0348 C4H4N3O+ 1 110.0349 -0.62
128.0454 C4H6N3O2+ 1 128.0455 -0.65
134.0461 C5H4N5+ 1 134.0461 -0.09
135.03 C5H3N4O+ 1 135.0301 -0.72
136.014 C5H2N3O2+ 1 136.0142 -1.27
152.0567 C5H6N5O+ 1 152.0567 -0.17
153.0406 C5H5N4O2+ 1 153.0407 -0.6
154.0246 C5H4N3O3+ 1 154.0247 -0.63
155.0448 C6H7N2O3+ 1 155.0451 -1.73
167.056 C6H7N4O2+ 1 167.0564 -1.93
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0023 585443.8 4
55.0291 3511782.8 28
55.0543 1267046 10
57.0335 920941.2 7
57.0699 1591057 12
65.0134 612938.4 4
65.0385 3259605.8 26
67.0542 17911750 146
67.9893 193709.5 1
68.0131 1072521.9 8
80.0243 5655693.5 46
82.0399 7412239.5 60
83.024 939725.9 7
85.0647 261232.5 2
92.0243 573232.4 4
93.0083 3451504.8 28
97.0272 155828.8 1
98.0349 243102.9 1
107.0352 8516542 69
109.0508 7423448.5 60
110.0348 61496620 501
128.0454 18525786 151
134.0461 5914521 48
135.03 103968832 847
136.014 2596614.2 21
152.0567 39887252 325
153.0406 122545176 999
154.0246 2105007.2 17
155.0448 167176.3 1
167.056 147275 1
//
