ACCESSION: MSBNK-Eawag-EQ307503
RECORD_TITLE: Pipemidic acid; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$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$SPLASH: splash10-0gb9-0294000000-545852783e7d4b0ad314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.51
148.0505 C7H6N3O+ 1 148.0505 0.08
162.066 C8H8N3O+ 1 162.0662 -0.85
163.0616 C7H7N4O+ 1 163.0614 1.24
176.0818 C9H10N3O+ 1 176.0818 -0.05
187.0615 C9H7N4O+ 1 187.0614 0.23
188.0693 C9H8N4O+ 1 188.0693 0.47
189.0771 C9H9N4O+ 1 189.0771 -0.2
190.0974 C10H12N3O+ 1 190.0975 -0.41
191.0927 C9H11N4O+ 1 191.0927 0.07
202.0849 C10H10N4O+ 1 202.0849 -0.26
203.0928 C10H11N4O+ 1 203.0927 0.11
215.0565 C10H7N4O2+ 1 215.0564 0.78
215.093 C11H11N4O+ 1 215.0927 1.03
217.1084 C11H13N4O+ 1 217.1084 0.15
233.0669 C10H9N4O3+ 1 233.0669 -0.07
235.0825 C10H11N4O3+ 1 235.0826 -0.41
241.0723 C12H9N4O2+ 2 241.072 1.19
243.1241 C13H15N4O+ 1 243.124 0.3
258.0988 C12H12N5O2+ 2 258.0986 0.93
258.1349 C13H16N5O+ 1 258.1349 -0.03
259.0828 C12H11N4O3+ 1 259.0826 0.75
260.1508 C13H18N5O+ 1 260.1506 0.67
261.0982 C12H13N4O3+ 1 261.0982 0.09
276.1091 C12H14N5O3+ 1 276.1091 0.09
286.1288 C14H16N5O2+ 1 286.1299 -3.64
304.1404 C14H18N5O3+ 1 304.1404 -0.22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.0651 2910411.8 28
148.0505 1214507.8 11
162.066 818522.8 8
163.0616 437157.9 4
176.0818 1415734.8 13
187.0615 343870 3
188.0693 550804.4 5
189.0771 19593621.8 192
190.0974 774761.3 7
191.0927 2910049.6 28
202.0849 367245.8 3
203.0928 118190.5 1
215.0565 1969272.8 19
215.093 1885070.6 18
217.1084 101775392.7 999
233.0669 4190001.6 41
235.0825 274999.9 2
241.0723 153060.4 1
243.1241 6585707.8 64
258.0988 619995.8 6
258.1349 413436.2 4
259.0828 209766.3 2
260.1508 1171187.4 11
261.0982 2257339.8 22
276.1091 2420040.4 23
286.1288 1301876.4 12
304.1404 58888227.8 578
//
