ACCESSION: MSBNK-Eawag-EQ307501
RECORD_TITLE: Pipemidic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0udi-0009000000-f346d0fa8518f6309a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.1085 C11H13N4O+ 1 217.1084 0.29
  260.1506 C13H18N5O+ 1 260.1506 0.24
  261.0982 C12H13N4O3+ 1 261.0982 0.09
  304.1403 C14H18N5O3+ 1 304.1404 -0.25
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  217.1085 4886883.2 24
  260.1506 3262680.2 16
  261.0982 1868774.8 9
  304.1403 196371161.9 999
//