ACCESSION: MSBNK-Eawag-EA023609
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 30%; 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 236

CH$NAME: 4-Acetamidoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₂
CH$EXACT_MASS: 245.1164
CH$SMILES: CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C
CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
CH$LINK: CAS 83-15-8
CH$LINK: PUBCHEM CID:65743
CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59166
CH$LINK: COMPTOX DTXSID40232106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 246.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
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$SPLASH: splash10-004i-0090000000-5ff5d196e3bd1796e178
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  77.0386 C6H5+ 1 77.0386 0.17
  83.0604 C4H7N2+ 1 83.0604 0.43
  85.0761 C4H9N2+ 1 85.076 1.24
  94.0652 C6H8N+ 1 94.0651 0.26
  104.0495 C7H6N+ 1 104.0495 0.62
  111.0555 C5H7N2O+ 1 111.0553 2.26
  145.0757 C9H9N2+ 1 145.076 -2.03
  159.0917 C10H11N2+ 1 159.0917 0.22
  171.0558 C10H7N2O+ 1 171.0553 2.93
  173.0709 C10H9N2O+ 1 173.0709 -0.4
  187.0866 C11H11N2O+ 1 187.0866 0
  189.0893 C10H11N3O+ 1 189.0897 -2.13
  200.0811 C11H10N3O+ 1 200.0818 -3.49
  204.1134 C11H14N3O+ 1 204.1131 1.18
  213.0899 C12H11N3O+ 1 213.0897 1.02
  226.098 C13H12N3O+ 1 226.0975 2.31
  228.1134 C13H14N3O+ 1 228.1131 1.28
  246.1239 C13H16N3O2+ 1 246.1237 0.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0494 58677.1 12
  77.0386 27768.2 5
  83.0604 299058.4 62
  85.0761 12373.3 2
  94.0652 21672.4 4
  104.0495 385842.2 80
  111.0555 8479.6 1
  145.0757 13695.1 2
  159.0917 77530.2 16
  171.0558 8880.5 1
  173.0709 36492.9 7
  187.0866 125024.7 25
  189.0893 9001.4 1
  200.0811 8494.6 1
  204.1134 2140894.5 444
  213.0899 22573 4
  226.098 11258.8 2
  228.1134 4808741 999
  246.1239 1776713.8 369
//