ACCESSION: MSBNK-Eawag-EA023604
RECORD_TITLE: 4-Acetamidoantipyrine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 246.1244
MS$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$SPLASH: splash10-0ugi-5690000000-7ceae36e7d882ca084bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  77.0386 C6H5+ 1 77.0386 0.56
  83.0605 C4H7N2+ 1 83.0604 1.51
  85.0762 C4H9N2+ 1 85.076 1.59
  94.0652 C6H8N+ 1 94.0651 0.47
  96.0807 C6H10N+ 1 96.0808 -1.2
  104.0496 C7H6N+ 1 104.0495 1.29
  105.0447 C6H5N2+ 1 105.0447 -0.33
  111.0557 C5H7N2O+ 1 111.0553 3.34
  145.0762 C9H9N2+ 1 145.076 1.21
  146.06 C9H8NO+ 1 146.06 -0.28
  147.0557 C8H7N2O+ 1 147.0553 2.86
  159.0539 C7H5N5+ 1 159.0539 -0.1
  159.0918 C10H11N2+ 1 159.0917 0.79
  171.0561 C10H7N2O+ 1 171.0553 4.86
  171.0919 C11H11N2+ 1 171.0917 1.55
  172.0637 C10H8N2O+ 1 172.0631 3.4
  173.071 C10H9N2O+ 1 173.0709 0.12
  185.0712 C11H9N2O+ 1 185.0709 1.35
  186.0788 C11H10N2O+ 1 186.0788 0.35
  186.1039 C13H14O+ 1 186.1039 -0.3
  187.0867 C11H11N2O+ 1 187.0866 0.81
  189.0892 C10H11N3O+ 1 189.0897 -2.61
  200.0824 C11H10N3O+ 2 200.0818 2.96
  200.1185 C12H14N3+ 1 200.1182 1.28
  204.1133 C11H14N3O+ 1 204.1131 0.84
  213.0899 C12H11N3O+ 1 213.0897 1.3
  226.0974 C13H12N3O+ 1 226.0975 -0.61
  228.1133 C13H14N3O+ 1 228.1131 0.84
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 291533.8 140
  77.0386 77491.1 37
  83.0605 1399019.5 672
  85.0762 67701.1 32
  94.0652 132425.4 63
  96.0807 18387.1 8
  104.0496 1286115 618
  105.0447 12295.9 5
  111.0557 29352.7 14
  145.0762 48206.9 23
  146.06 40665.9 19
  147.0557 19582.2 9
  159.0539 20012.2 9
  159.0918 326415.7 156
  171.0561 18127.2 8
  171.0919 13068.1 6
  172.0637 38714 18
  173.071 128984.7 62
  185.0712 30349.3 14
  186.0788 27373.9 13
  186.1039 18050.6 8
  187.0867 266689.4 128
  189.0892 44694.3 21
  200.0824 13032.5 6
  200.1185 21385.1 10
  204.1133 1238253.6 595
  213.0899 75673.8 36
  226.0974 35417.6 17
  228.1133 2077134.6 999
//