ACCESSION: MSBNK-Eawag-EA103805
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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 1038

CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₂
CH$EXACT_MASS: 231.1008
CH$SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS 1672-58-8
CH$LINK: PUBCHEM CID:72666
CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65525
CH$LINK: COMPTOX DTXSID10168241

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 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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
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$SPLASH: splash10-0zgi-9700000000-9fa2f8e0fcb0ba5bf4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.89
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0651 C3H8N+ 1 58.0651 0.07
  68.0494 C4H6N+ 1 68.0495 -1.26
  77.0386 C6H5+ 1 77.0386 0.3
  83.0605 C4H7N2+ 1 83.0604 0.91
  85.0761 C4H9N2+ 1 85.076 0.53
  94.0651 C6H8N+ 1 94.0651 0.15
  95.0489 C6H7O+ 1 95.0491 -3.06
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0447 C6H5N2+ 1 105.0447 -0.23
  111.0548 C5H7N2O+ 1 111.0553 -4.68
  118.0652 C8H8N+ 1 118.0651 0.97
  128.0493 C9H6N+ 1 128.0495 -1.68
  130.065 C9H8N+ 1 130.0651 -1.04
  145.0761 C9H9N2+ 1 145.076 0.38
  146.0599 C9H8NO+ 1 146.06 -0.82
  158.0603 C10H8NO+ 1 158.06 1.39
  159.0916 C10H11N2+ 1 159.0917 -0.41
  171.0912 C11H11N2+ 1 171.0917 -2.72
  173.0711 C10H9N2O+ 1 173.0709 0.93
  187.0868 C11H11N2O+ 1 187.0866 1.18
  189.0899 C10H11N3O+ 1 189.0897 1.15
  199.074 C11H9N3O+ 1 199.074 -0.12
  204.1133 C11H14N3O+ 1 204.1131 0.64
  214.0975 C12H12N3O+ 1 214.0975 0.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0387 15247.8 10
  56.0495 865395 605
  58.0651 27224.8 19
  68.0494 18695.9 13
  77.0386 221983.9 155
  83.0605 1119823.2 783
  85.0761 75612.6 52
  94.0651 264882.2 185
  95.0489 16948.7 11
  104.0495 1427134 999
  105.0447 58621.8 41
  111.0548 18077.8 12
  118.0652 29663.4 20
  128.0493 10649 7
  130.065 22951.1 16
  145.0761 49335.9 34
  146.0599 95330.8 66
  158.0603 21557.1 15
  159.0916 173413.6 121
  171.0912 8091.3 5
  173.0711 26114.3 18
  187.0868 55381.9 38
  189.0899 33877.6 23
  199.074 19506.5 13
  204.1133 75683.2 52
  214.0975 112394.3 78
//