ACCESSION: MSBNK-Eawag-EQ328855
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-053r-1900000000-bceccffce9861527c0c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.26
65.0145 C3HN2- 1 65.0145 -0.18
65.9985 C3NO- 1 65.9985 -0.41
66.0097 C2N3- 1 66.0098 -0.46
67.0301 C3H3N2- 1 67.0302 -0.47
68.0255 C2H2N3- 1 68.0254 0.87
69.0095 C2HN2O- 1 69.0094 1.36
71.0251 C2H3N2O- 1 71.0251 0.05
78.0098 C3N3- 1 78.0098 0.51
79.0176 C3HN3- 1 79.0176 0.31
80.0254 C3H2N3- 1 80.0254 -0.38
81.0095 C3HN2O- 1 81.0094 1.28
82.0173 C3H2N2O- 1 82.0173 0.35
82.0411 C3H4N3- 1 82.0411 0.48
90.0098 C4N3- 1 90.0098 -0.01
92.0254 C4H2N3- 1 92.0254 0.1
96.0204 C3H2N3O- 1 96.0203 0.26
96.0455 C5H6NO- 1 96.0455 -0.18
105.0207 C4HN4- 1 105.0207 0.48
106.0285 C4H2N4- 1 106.0285 0.52
107.0126 C4HN3O- 1 107.0125 0.56
107.0364 C4H3N4- 1 107.0363 0.38
108.0204 C4H2N3O- 1 108.0203 0.23
110.036 C4H4N3O- 1 110.036 -0.23
119.0363 C5H3N4- 1 119.0363 -0.25
119.0618 C7H7N2- 1 119.0615 2.5
121.0156 C4HN4O- 1 121.0156 0.3
125.0469 C4H5N4O- 1 125.0469 -0.11
126.0309 C4H4N3O2- 1 126.0309 0.08
131.0241 C5HN5- 1 131.0237 3.03
132.0315 C5H2N5- 1 132.0316 -0.75
133.0156 C5HN4O- 1 133.0156 0.19
149.0342 C5H3N5O- 1 149.0343 -0.59
150.042 C5H4N5O- 1 150.0421 -0.62
151.0259 C5H3N4O2- 1 151.0261 -1.65
162.0422 C6H4N5O- 1 162.0421 0.29
210.0883 C9H12N3O3- 1 210.0884 -0.36
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
64.0067 48696.2 7
65.0145 498570.5 81
65.9985 167231.4 27
66.0097 702308.5 114
67.0301 47838.1 7
68.0255 8572.6 1
69.0095 9436.4 1
71.0251 18848.1 3
78.0098 188629.3 30
79.0176 62049.5 10
80.0254 37783.4 6
81.0095 20158.6 3
82.0173 32181.7 5
82.0411 299510.7 48
90.0098 105478.7 17
92.0254 9883.6 1
96.0204 9380 1
96.0455 10804.8 1
105.0207 44002.5 7
106.0285 1646044.6 267
107.0126 253858.5 41
107.0364 914420.4 148
108.0204 2191794 356
110.036 19183 3
119.0363 47868.2 7
119.0618 17434.8 2
121.0156 27119.3 4
125.0469 188692.5 30
126.0309 1253576.6 203
131.0241 8402.5 1
132.0315 25512.2 4
133.0156 6142112.5 999
149.0342 404301.5 65
150.042 1556645.1 253
151.0259 76885 12
162.0422 72610.4 11
210.0883 24632 4
//
