ACCESSION: MSBNK-Eawag-EA070207
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0a4j-9100000000-9fa64e7904c1473d9d32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0652 C3H8N+ 1 58.0651 0.42
  68.0493 C4H6N+ 1 68.0495 -3.32
  70.0652 C4H8N+ 1 70.0651 1.06
  72.0808 C4H10N+ 1 72.0808 0.75
  77.0386 C6H5+ 1 77.0386 0.3
  82.065 C5H8N+ 1 82.0651 -1.65
  83.0606 C4H7N2+ 1 83.0604 2.11
  84.0683 C4H8N2+ 1 84.0682 0.72
  84.081 C5H10N+ 1 84.0808 2.07
  97.0761 C5H9N2+ 1 97.076 0.78
  98.0838 C5H10N2+ 1 98.0838 -0.2
  104.0497 C7H6N+ 1 104.0495 1.87
  106.0652 C7H8N+ 1 106.0651 1.08
  111.0917 C6H11N2+ 1 111.0917 0.41
  113.1072 C6H13N2+ 1 113.1073 -0.93
  118.0653 C8H8N+ 1 118.0651 1.56
  132.081 C9H10N+ 1 132.0808 1.7
  146.0595 C9H8NO+ 1 146.06 -3.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 322603.6 463
  58.0652 334086.8 480
  68.0493 8311 11
  70.0652 158857.2 228
  72.0808 139971.7 201
  77.0386 19697.7 28
  82.065 21954.5 31
  83.0606 29913.8 42
  84.0683 6094.9 8
  84.081 18797.4 27
  97.0761 695260 999
  98.0838 44444.9 63
  104.0497 11458 16
  106.0652 98075.1 140
  111.0917 65325.6 93
  113.1072 8086.1 11
  118.0653 18903.6 27
  132.081 7159.4 10
  146.0595 6818.6 9
//