ACCESSION: MSBNK-Eawag-EA103804
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0w30-9870000000-7d92530bacb912b2cd98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.44
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0651 C3H8N+ 1 58.0651 -0.44
  77.0387 C6H5+ 1 77.0386 1.21
  83.0605 C4H7N2+ 1 83.0604 1.39
  85.0761 C4H9N2+ 1 85.076 0.88
  94.0652 C6H8N+ 1 94.0651 0.79
  104.0496 C7H6N+ 1 104.0495 1.1
  105.0445 C6H5N2+ 1 105.0447 -1.85
  111.0554 C5H7N2O+ 1 111.0553 0.91
  118.0653 C8H8N+ 1 118.0651 1.9
  145.0761 C9H9N2+ 1 145.076 0.38
  146.06 C9H8NO+ 1 146.06 0
  158.0604 C10H8NO+ 1 158.06 2.4
  159.0917 C10H11N2+ 1 159.0917 0.47
  169.0762 C11H9N2+ 1 169.076 1.16
  171.0915 C11H11N2+ 1 171.0917 -1.2
  173.0709 C10H9N2O+ 1 173.0709 -0.46
  185.0714 C11H9N2O+ 1 185.0709 2.54
  186.1029 C11H12N3+ 1 186.1026 2.02
  187.0867 C11H11N2O+ 1 187.0866 0.86
  189.0898 C10H11N3O+ 1 189.0897 0.88
  199.0739 C11H9N3O+ 1 199.074 -0.42
  204.1132 C11H14N3O+ 1 204.1131 0.4
  214.0976 C12H12N3O+ 1 214.0975 0.52
  232.1085 C12H14N3O2+ 1 232.1081 1.97
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0385 10463.7 8
  56.0495 670855.4 534
  58.0651 16434.8 13
  77.0387 103238 82
  83.0605 1252937.2 998
  85.0761 139672.4 111
  94.0652 213809.3 170
  104.0496 1254074.7 999
  105.0445 15528.3 12
  111.0554 27124.2 21
  118.0653 12437.8 9
  145.0761 44409.1 35
  146.06 84428.9 67
  158.0604 28143.9 22
  159.0917 251238 200
  169.0762 9128 7
  171.0915 17120 13
  173.0709 78289 62
  185.0714 10689.6 8
  186.1029 12328 9
  187.0867 244293.8 194
  189.0898 58210.9 46
  199.0739 23328.2 18
  204.1132 613841.9 488
  214.0976 971541.1 773
  232.1085 388202.4 309
//