ACCESSION: MSBNK-Eawag-EA070201
RECORD_TITLE: Aminopyrine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03dr-1900000000-49de43a88698c1df262b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -4.03
  70.0652 C4H8N+ 1 70.0651 0.63
  72.0808 C4H10N+ 1 72.0808 0.89
  82.0648 C5H8N+ 1 82.0651 -4.46
  84.0807 C5H10N+ 1 84.0808 -0.78
  87.0918 C4H11N2+ 1 87.0917 1.21
  97.076 C5H9N2+ 1 97.076 0.26
  98.0839 C5H10N2+ 1 98.0838 0.72
  99.0918 C5H11N2+ 1 99.0917 1.47
  100.0995 C5H12N2+ 1 100.0995 0.4
  106.0653 C7H8N+ 1 106.0651 1.74
  111.0918 C6H11N2+ 1 111.0917 1.13
  113.1075 C6H13N2+ 1 113.1073 1.11
  118.0652 C8H8N+ 1 118.0651 0.38
  127.0863 C6H11N2O+ 1 127.0866 -2.04
  139.0866 C7H11N2O+ 1 139.0866 0.29
  146.0601 C9H8NO+ 1 146.06 0.68
  147.0916 C9H11N2+ 1 147.0917 -0.44
  149.1074 C9H13N2+ 1 149.1073 0.44
  159.0918 C10H11N2+ 1 159.0917 0.54
  161.1077 C10H13N2+ 1 161.1073 2.33
  175.0867 C10H11N2O+ 1 175.0866 0.63
  177.1025 C10H13N2O+ 1 177.1022 1.7
  187.0868 C11H11N2O+ 1 187.0866 1.02
  188.0945 C11H12N2O+ 1 188.0944 0.24
  189.1023 C11H13N2O+ 1 189.1022 0.27
  201.1024 C12H13N2O+ 1 201.1022 0.6
  204.1495 C12H18N3+ 1 204.1495 -0.26
  217.1208 C12H15N3O+ 1 217.121 -0.89
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0493 10196.2 5
  70.0652 118361.2 67
  72.0808 54715.5 31
  82.0648 11021.1 6
  84.0807 37603.6 21
  87.0918 44762.9 25
  97.076 197142.9 112
  98.0839 272997.4 155
  99.0918 51814.3 29
  100.0995 13197.5 7
  106.0653 8610.4 4
  111.0918 990787.9 564
  113.1075 1754626.1 999
  118.0652 32606 18
  127.0863 13820.2 7
  139.0866 225795.6 128
  146.0601 111033.5 63
  147.0916 38062.1 21
  149.1074 196828.5 112
  159.0918 246723 140
  161.1077 16939.6 9
  175.0867 128228.6 73
  177.1025 36748.4 20
  187.0868 950051 540
  188.0945 208182 118
  189.1023 32217.5 18
  201.1024 27021.6 15
  204.1495 82244.7 46
  217.1208 43214 24
//