ACCESSION: MSBNK-Eawag-EA070211
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-06xt-9300000000-f8259f5a45014efc58ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.33
  58.0652 C3H8N+ 1 58.0651 1.45
  68.0494 C4H6N+ 1 68.0495 -0.82
  70.0652 C4H8N+ 1 70.0651 1.63
  72.0809 C4H10N+ 1 72.0808 1.59
  82.0653 C5H8N+ 1 82.0651 1.88
  83.0605 C4H7N2+ 1 83.0604 1.87
  84.0446 C4H6NO+ 1 84.0444 1.9
  84.0683 C4H8N2+ 1 84.0682 1.19
  84.0809 C5H10N+ 1 84.0808 1.48
  87.0917 C4H11N2+ 1 87.0917 0.4
  96.0682 C5H8N2+ 1 96.0682 0.11
  97.0762 C5H9N2+ 1 97.076 1.81
  98.084 C5H10N2+ 1 98.0838 1.43
  99.0918 C5H11N2+ 1 99.0917 1.16
  106.0653 C7H8N+ 1 106.0651 1.36
  111.0918 C6H11N2+ 1 111.0917 1.58
  113.1075 C6H13N2+ 1 113.1073 1.37
  118.0653 C8H8N+ 1 118.0651 1.14
  123.0556 C6H7N2O+ 1 123.0553 2.61
  132.0446 C8H6NO+ 1 132.0444 1.51
  133.0762 C8H9N2+ 1 133.076 1.09
  146.0602 C9H8NO+ 1 146.06 1.09
  149.1075 C9H13N2+ 1 149.1073 0.97
  159.0919 C10H11N2+ 1 159.0917 1.54
  177.1024 C10H13N2O+ 1 177.1022 1.02
  188.0943 C11H12N2O+ 1 188.0944 -0.71
  202.098 C11H12N3O+ 1 202.0975 2.53
  216.1134 C12H14N3O+ 1 216.1131 1.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0496 183566.1 328
  58.0652 276278.2 494
  68.0494 5811.8 10
  70.0652 203595.1 364
  72.0809 194201.8 347
  82.0653 26915 48
  83.0605 13185 23
  84.0446 5016.3 8
  84.0683 8419.3 15
  84.0809 40478.5 72
  87.0917 6090.3 10
  96.0682 4179.6 7
  97.0762 558112.1 999
  98.084 227793.7 407
  99.0918 39196.5 70
  106.0653 69574.4 124
  111.0918 223577.7 400
  113.1075 203882 364
  118.0653 42466.3 76
  123.0556 4221.6 7
  132.0446 15194.8 27
  133.0762 8259.8 14
  146.0602 8888.7 15
  149.1075 12317.5 22
  159.0919 23623.5 42
  177.1024 16916.7 30
  188.0943 5052.6 9
  202.098 7879.9 14
  216.1134 9021.2 16
//