ACCESSION: MSBNK-Eawag-EQ307504
RECORD_TITLE: Pipemidic acid; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-014r-0592000000-b4be933137c73df3a355
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.51
95.0239 C4H3N2O+ 1 95.024 -1.15
120.0555 C6H6N3+ 1 120.0556 -1.2
121.0397 C6H5N2O+ 1 121.0396 0.17
135.0551 C7H7N2O+ 1 135.0553 -1.48
136.0506 C6H6N3O+ 1 136.0505 0.16
139.0503 C6H7N2O2+ 1 139.0502 0.55
146.0349 C7H4N3O+ 1 146.0349 -0.26
147.0554 C8H7N2O+ 1 147.0553 0.41
148.0505 C7H6N3O+ 1 148.0505 -0.19
149.0711 C8H9N2O+ 1 149.0709 0.88
159.0659 C8H7N4+ 1 159.0665 -3.66
160.0745 C8H8N4+ 1 160.0743 1.14
161.0822 C8H9N4+ 1 161.0822 -0.14
162.0662 C8H8N3O+ 1 162.0662 -0.17
163.0613 C7H7N4O+ 1 163.0614 -0.66
164.0454 C7H6N3O2+ 1 164.0455 -0.26
164.082 C8H10N3O+ 1 164.0818 1.11
172.0503 C9H6N3O+ 1 172.0505 -1.56
174.0664 C9H8N3O+ 1 174.0662 1.04
175.0612 C8H7N4O+ 1 175.0614 -1.3
176.0819 C9H10N3O+ 1 176.0818 0.07
187.0616 C9H7N4O+ 1 187.0614 0.98
187.0978 C10H11N4+ 1 187.0978 0.04
188.0693 C9H8N4O+ 1 188.0693 0.04
188.082 C10H10N3O+ 1 188.0818 0.59
189.0771 C9H9N4O+ 1 189.0771 -0.14
190.0974 C10H12N3O+ 1 190.0975 -0.36
191.0926 C9H11N4O+ 1 191.0927 -0.61
192.0768 C9H10N3O2+ 1 192.0768 0.3
198.0661 C11H8N3O+ 1 198.0662 -0.19
200.0691 C10H8N4O+ 1 200.0693 -0.71
201.077 C10H9N4O+ 1 201.0771 -0.68
202.0848 C10H10N4O+ 1 202.0849 -0.51
203.0924 C10H11N4O+ 1 203.0927 -1.76
207.0515 C8H7N4O3+ 1 207.0513 1.08
213.0774 C11H9N4O+ 2 213.0771 1.7
215.0564 C10H7N4O2+ 1 215.0564 0.41
215.0928 C11H11N4O+ 1 215.0927 0.52
217.1084 C11H13N4O+ 1 217.1084 0.15
228.1007 C12H12N4O+ 1 228.1006 0.47
230.1037 C11H12N5O+ 1 230.1036 0.36
230.1399 C12H16N5+ 1 230.14 -0.62
233.0669 C10H9N4O3+ 1 233.0669 -0.11
235.0826 C10H11N4O3+ 1 235.0826 0.27
241.0715 C12H9N4O2+ 1 241.072 -2
243.1241 C13H15N4O+ 1 243.124 0.38
258.0986 C12H12N5O2+ 1 258.0986 0.07
258.1352 C13H16N5O+ 1 258.1349 0.94
259.0825 C12H11N4O3+ 1 259.0826 -0.18
260.1517 C13H18N5O+ 1 260.1506 4.24
261.0983 C12H13N4O3+ 1 261.0982 0.36
276.1092 C12H14N5O3+ 1 276.1091 0.16
304.1404 C14H18N5O3+ 1 304.1404 -0.15
306.1448 C13H18N6O3+ 1 306.1435 4.41
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
70.0651 3176039.6 48
95.0239 369725.7 5
120.0555 293032.9 4
121.0397 305236.5 4
135.0551 99395.6 1
136.0506 90377.2 1
139.0503 77820 1
146.0349 433351.8 6
147.0554 263576.3 4
148.0505 4730855.5 72
149.0711 78039.1 1
159.0659 81489.6 1
160.0745 84679.3 1
161.0822 252330.1 3
162.0662 3071057.9 46
163.0613 1291104.7 19
164.0454 271900.8 4
164.082 72463.2 1
172.0503 416290.4 6
174.0664 66542.3 1
175.0612 186723.2 2
176.0819 2248585 34
187.0616 1239894.1 18
187.0978 98361.2 1
188.0693 1352959.5 20
188.082 256502 3
189.0771 37680509.6 575
190.0974 1398589.4 21
191.0926 2187003.2 33
192.0768 341410.7 5
198.0661 237806.7 3
200.0691 190161.4 2
201.077 90664.5 1
202.0848 552987.7 8
203.0924 294083.2 4
207.0515 519061.3 7
213.0774 173144.6 2
215.0564 5053353.4 77
215.0928 3300419 50
217.1084 65363592.5 999
228.1007 204162.5 3
230.1037 89329.2 1
230.1399 67624.7 1
233.0669 11889064.9 181
235.0826 197949.5 3
241.0715 397122.8 6
243.1241 4140799.6 63
258.0986 1124771 17
258.1352 523110.2 7
259.0825 751670.6 11
260.1517 82769.8 1
261.0983 670768.2 10
276.1092 4310194.6 65
304.1404 30744672.3 469
306.1448 74668.5 1
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