ACCESSION: MSBNK-Eawag-EQ328853
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-0udi-0910000000-3a8ca3a0b3701c27b51d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.49
65.9984 C3NO- 1 65.9985 -1.93
66.0096 C2N3- 1 66.0098 -3.04
82.0411 C3H4N3- 1 82.0411 0.24
96.0455 C5H6NO- 1 96.0455 0.13
106.0285 C4H2N4- 1 106.0285 0.14
107.0124 C4HN3O- 1 107.0125 -0.66
107.0363 C4H3N4- 1 107.0363 0
108.0203 C4H2N3O- 1 108.0203 -0.05
110.0361 C4H4N3O- 1 110.036 0.86
119.0613 C7H7N2- 1 119.0615 -1.78
125.0468 C4H5N4O- 1 125.0469 -0.43
126.0309 C4H4N3O2- 1 126.0309 -0.24
133.0156 C5HN4O- 1 133.0156 -0.03
137.072 C7H9N2O- 1 137.072 -0.41
149.0344 C5H3N5O- 1 149.0343 0.48
150.042 C5H4N5O- 1 150.0421 -0.96
151.0258 C5H3N4O2- 1 151.0261 -2.05
152.0577 C5H6N5O- 1 152.0578 -0.22
162.042 C6H4N5O- 1 162.0421 -0.64
167.0827 C8H11N2O2- 1 167.0826 0.29
204.0889 C9H10N5O- 1 204.0891 -0.8
209.1045 C9H13N4O2- 1 209.1044 0.29
210.0884 C9H12N3O3- 1 210.0884 -0.02
220.0839 C9H10N5O2- 1 220.084 -0.45
222.0997 C9H12N5O2- 1 222.0996 0.32
232.0836 C10H10N5O2- 1 232.084 -1.63
234.0995 C10H12N5O2- 1 234.0996 -0.59
252.1101 C10H14N5O3- 1 252.1102 -0.33
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0145 327381.9 25
65.9984 57493.5 4
66.0096 56181.3 4
82.0411 144403.5 11
96.0455 36360.2 2
106.0285 155649.4 11
107.0124 59563.3 4
107.0363 740108.4 56
108.0203 922818.3 70
110.0361 22372.6 1
119.0613 44909.8 3
125.0468 493353.6 37
126.0309 482030.3 37
133.0156 4035621 310
137.072 69734.3 5
149.0344 529842.8 40
150.042 12987111 999
151.0258 28348.4 2
152.0577 54789.6 4
162.042 19906.5 1
167.0827 29313.8 2
204.0889 46241.3 3
209.1045 138853.1 10
210.0884 335029.9 25
220.0839 65465.7 5
222.0997 33855.6 2
232.0836 51285.1 3
234.0995 18180.7 1
252.1101 2695463 207
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