ACCESSION: MSBNK-Eawag-EA103807
RECORD_TITLE: 4-Formylaminoantipyrine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-0a7i-9200000000-3b94f3f9ebc6dfca49ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  56.0495 C3H6N+ 1 56.0495 0.97
  58.0652 C3H8N+ 1 58.0651 1.62
  77.0387 C6H5+ 1 77.0386 1.21
  81.045 C4H5N2+ 1 81.0447 3.03
  83.0605 C4H7N2+ 1 83.0604 1.51
  85.0762 C4H9N2+ 1 85.076 2.18
  91.054 C7H7+ 1 91.0542 -2.16
  94.0652 C6H8N+ 1 94.0651 0.79
  95.0493 C6H7O+ 1 95.0491 1.35
  104.0496 C7H6N+ 1 104.0495 1.2
  105.0448 C6H5N2+ 1 105.0447 0.81
  118.065 C8H8N+ 1 118.0651 -0.73
  128.05 C9H6N+ 1 128.0495 4.49
  130.0647 C9H8N+ 1 130.0651 -3.58
  132.0805 C9H10N+ 1 132.0808 -2.16
  145.0761 C9H9N2+ 1 145.076 0.31
  146.0596 C9H8NO+ 1 146.06 -2.95
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 69443.3 82
  56.0495 841395.4 999
  58.0652 30036.3 35
  77.0387 529711.7 628
  81.045 7350.7 8
  83.0605 698373.8 829
  85.0762 11567.6 13
  91.054 8645.8 10
  94.0652 208323.3 247
  95.0493 69047.2 81
  104.0496 366248.3 434
  105.0448 163327 193
  118.065 18838.5 22
  128.05 30332.9 36
  130.0647 22501.4 26
  132.0805 22762.7 27
  145.0761 10423.1 12
  146.0596 24906.2 29
//