ACCESSION: MSBNK-Eawag-EQ328856
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-0api-3900000000-2322dab886ffdf508841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.57
65.0145 C3HN2- 1 65.0145 -0.49
65.9985 C3NO- 1 65.9985 0.04
66.0097 C2N3- 1 66.0098 -0.46
67.0301 C3H3N2- 1 67.0302 -0.62
68.0255 C2H2N3- 1 68.0254 0.58
69.0094 C2HN2O- 1 69.0094 -0.96
71.025 C2H3N2O- 1 71.0251 -0.51
78.0098 C3N3- 1 78.0098 0.12
79.0176 C3HN3- 1 79.0176 0.31
80.0255 C3H2N3- 1 80.0254 1.24
81.0094 C3HN2O- 1 81.0094 -0.57
82.0173 C3H2N2O- 1 82.0173 -0.02
82.0411 C3H4N3- 1 82.0411 0.36
90.0098 C4N3- 1 90.0098 -0.01
92.0254 C4H2N3- 1 92.0254 -0.55
96.0454 C5H6NO- 1 96.0455 -1.01
105.0207 C4HN4- 1 105.0207 0.58
106.0285 C4H2N4- 1 106.0285 0.24
107.0126 C4HN3O- 1 107.0125 0.47
107.0363 C4H3N4- 1 107.0363 0
108.0203 C4H2N3O- 1 108.0203 0.04
109.0519 C4H5N4- 1 109.052 -0.64
119.0363 C5H3N4- 1 119.0363 0.25
119.0613 C7H7N2- 1 119.0615 -1.11
120.0202 C5H2N3O- 1 120.0203 -1.21
121.0156 C4HN4O- 1 121.0156 0.3
122.023 C4H2N4O- 1 122.0234 -3.11
125.0468 C4H5N4O- 1 125.0469 -0.43
126.0309 C4H4N3O2- 1 126.0309 -0.08
131.0238 C5HN5- 1 131.0237 0.51
132.0317 C5H2N5- 1 132.0316 0.92
133.0156 C5HN4O- 1 133.0156 -0.03
135.0313 C5H3N4O- 1 135.0312 0.49
149.0342 C5H3N5O- 1 149.0343 -0.86
150.042 C5H4N5O- 1 150.0421 -0.69
151.026 C5H3N4O2- 1 151.0261 -0.85
162.042 C6H4N5O- 1 162.0421 -0.64
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
64.0067 95555.5 26
65.0145 502568 138
65.9985 238347.9 65
66.0097 1563840.6 429
67.0301 48804 13
68.0255 15014.4 4
69.0094 28290.5 7
71.025 22457 6
78.0098 305751.6 84
79.0176 139814.2 38
80.0255 40122.5 11
81.0094 10300.8 2
82.0173 50932.6 13
82.0411 222622.8 61
90.0098 181746.3 49
92.0254 21423 5
96.0454 5217.4 1
105.0207 64291.2 17
106.0285 1775575.6 488
107.0126 281444.2 77
107.0363 512488.9 140
108.0203 1421021.8 390
109.0519 5973.8 1
119.0363 102936.8 28
119.0613 5560.8 1
120.0202 17597.7 4
121.0156 36933.9 10
122.023 7945.4 2
125.0468 68889.6 18
126.0309 886055.6 243
131.0238 17542.6 4
132.0317 35786.7 9
133.0156 3634694.2 999
135.0313 5931.3 1
149.0342 172522.8 47
150.042 318368.6 87
151.026 47714.5 13
162.042 88135.2 24
//
