ACCESSION: MSBNK-Eawag-EA070208
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 702

CH$NAME: Aminopyrine
CH$NAME: 4-(dimethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.1372
CH$SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N(C)C)cc1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: CAS 58-15-1
CH$LINK: CHEBI 160246
CH$LINK: KEGG C07539
CH$LINK: PUBCHEM CID:6009
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5787
CH$LINK: COMPTOX DTXSID7020504

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.1453
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1444
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 1.3.1

PK$SPLASH: splash10-001i-0290000000-27bac0f1542859b73671
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.6
  58.0651 C3H8N+ 1 58.0651 -0.79
  70.0651 C4H8N+ 1 70.0651 0.2
  72.0808 C4H10N+ 1 72.0808 1.03
  87.0915 C4H11N2+ 1 87.0917 -2.12
  97.076 C5H9N2+ 1 97.076 -0.67
  98.0839 C5H10N2+ 1 98.0838 0.41
  99.0917 C5H11N2+ 1 99.0917 0.56
  111.0917 C6H11N2+ 1 111.0917 0.5
  113.1074 C6H13N2+ 1 113.1073 0.84
  118.0652 C8H8N+ 1 118.0651 0.88
  127.0865 C6H11N2O+ 1 127.0866 -0.55
  139.0867 C7H11N2O+ 1 139.0866 0.65
  146.0601 C9H8NO+ 1 146.06 0.75
  147.0912 C9H11N2+ 1 147.0917 -3.43
  149.1074 C9H13N2+ 1 149.1073 0.64
  159.0917 C10H11N2+ 1 159.0917 0.22
  175.0865 C10H11N2O+ 1 175.0866 -0.8
  177.1021 C10H13N2O+ 1 177.1022 -0.56
  187.0866 C11H11N2O+ 1 187.0866 0.32
  188.0945 C11H12N2O+ 1 188.0944 0.72
  204.1495 C12H18N3+ 1 204.1495 0.03
  217.1213 C12H15N3O+ 1 217.121 1.64
  232.1447 C13H18N3O+ 1 232.1444 1.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0493 21868 6
  58.0651 16781.5 4
  70.0651 25019.8 6
  72.0808 20775.5 5
  87.0915 7512.4 2
  97.076 19880.7 5
  98.0839 55603.6 15
  99.0917 14735.9 4
  111.0917 151223.2 41
  113.1074 384141.3 106
  118.0652 10706.8 2
  127.0865 4244.4 1
  139.0867 48869.3 13
  146.0601 12780.1 3
  147.0912 3970.1 1
  149.1074 21376.8 5
  159.0917 33154.3 9
  175.0865 10166.6 2
  177.1021 5761.8 1
  187.0866 106585.6 29
  188.0945 19625.3 5
  204.1495 9416.8 2
  217.1213 6340.3 1
  232.1447 3606022.2 999
//