ACCESSION: MSBNK-Eawag-EQ307502
RECORD_TITLE: Pipemidic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3075
CH$NAME: Pipemidic acid
CH$NAME: 5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid
CH$NAME: 8-ethyl-5-keto-2-piperazin-4-ium-1-yl-pyrido[2,3-d]pyrimidine-6-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H17N5O3
CH$EXACT_MASS: 303.13314
CH$SMILES: O=C(O)\C2=C\N(c1nc(ncc1C2=O)N3CCNCC3)CC
CH$IUPAC: InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
CH$LINK: CAS
51940-44-4
CH$LINK: PUBCHEM
CID:6921791
CH$LINK: INCHIKEY
JOHZPMXAZQZXHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4665
CH$LINK: COMPTOX
DTXSID3023479
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.1405
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1404
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$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$SPLASH: splash10-0uxr-0069000000-ffff1a7a9577a098fda0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.37
176.0818 C9H10N3O+ 1 176.0818 -0.33
189.0772 C9H9N4O+ 1 189.0771 0.38
190.0974 C10H12N3O+ 1 190.0975 -0.31
191.0927 C9H11N4O+ 1 191.0927 0.07
215.0929 C11H11N4O+ 1 215.0927 0.57
217.1085 C11H13N4O+ 1 217.1084 0.38
233.0672 C10H9N4O3+ 1 233.0669 1.26
235.083 C10H11N4O3+ 1 235.0826 1.89
243.1241 C13H15N4O+ 1 243.124 0.26
258.1352 C13H16N5O+ 1 258.1349 0.87
260.1507 C13H18N5O+ 1 260.1506 0.47
261.0983 C12H13N4O3+ 1 261.0982 0.13
286.1291 C14H16N5O2+ 1 286.1299 -2.73
304.1404 C14H18N5O3+ 1 304.1404 -0.15
306.1442 C13H18N6O3+ 1 306.1435 2.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
70.0651 1468812.3 11
176.0818 170271 1
189.0772 1466275.7 11
190.0974 181845.1 1
191.0927 1781880.2 14
215.0929 220337.6 1
217.1085 70191462 561
233.0672 179474.9 1
235.083 178152.5 1
243.1241 3962888.1 31
258.1352 165337.5 1
260.1507 10210668.8 81
261.0983 10162096.1 81
286.1291 1785537.6 14
304.1404 124917249.7 999
306.1442 162046.2 1
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