ACCESSION: MSBNK-Eawag-EA023610
RECORD_TITLE: 4-Acetamidoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0ugi-4690000000-99f53c1f0260025fa200
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  77.0387 C6H5+ 1 77.0386 1.08
  83.0605 C4H7N2+ 1 83.0604 0.91
  85.0761 C4H9N2+ 1 85.076 0.77
  94.0652 C6H8N+ 1 94.0651 0.47
  96.0806 C6H10N+ 1 96.0808 -1.52
  104.0496 C7H6N+ 1 104.0495 0.91
  105.0446 C6H5N2+ 1 105.0447 -1.47
  111.0553 C5H7N2O+ 1 111.0553 -0.08
  132.0448 C8H6NO+ 1 132.0444 3.33
  144.0809 C10H10N+ 1 144.0808 0.72
  145.0761 C9H9N2+ 1 145.076 0.31
  145.0892 C10H11N+ 1 145.0886 4.2
  146.06 C9H8NO+ 1 146.06 -0.28
  147.0552 C8H7N2O+ 1 147.0553 -0.54
  158.0598 C10H8NO+ 1 158.06 -1.84
  159.0554 C9H7N2O+ 1 159.0553 0.44
  159.0917 C10H11N2+ 1 159.0917 0.41
  171.0552 C10H7N2O+ 1 171.0553 -0.64
  171.0915 C11H11N2+ 1 171.0917 -1.26
  172.0631 C10H8N2O+ 1 172.0631 -0.02
  173.071 C10H9N2O+ 1 173.0709 0.18
  185.071 C11H9N2O+ 1 185.0709 0.33
  186.0786 C11H10N2O+ 1 186.0788 -0.94
  186.1031 C13H14O+ 2 186.1039 -4.55
  187.0866 C11H11N2O+ 1 187.0866 0.22
  189.0895 C10H11N3O+ 1 189.0897 -0.92
  200.0816 C11H10N3O+ 1 200.0818 -1.09
  200.1184 C12H14N3+ 1 200.1182 1.13
  204.1133 C11H14N3O+ 1 204.1131 0.74
  213.0898 C12H11N3O+ 1 213.0897 0.5
  226.0978 C13H12N3O+ 1 226.0975 1.51
  228.1134 C13H14N3O+ 1 228.1131 1.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0495 280378.6 134
  77.0387 71617.7 34
  83.0605 1340703.5 644
  85.0761 66479.3 31
  94.0652 134441.7 64
  96.0806 15763.4 7
  104.0496 1248517.2 600
  105.0446 19321.8 9
  111.0553 25340.5 12
  132.0448 9183.9 4
  144.0809 9642.5 4
  145.0761 54476.8 26
  145.0892 13139 6
  146.06 49980.8 24
  147.0552 12410.1 5
  158.0598 17500.8 8
  159.0554 27018.1 12
  159.0917 331849.1 159
  171.0552 13030.7 6
  171.0915 15807.7 7
  172.0631 31409.1 15
  173.071 103318.2 49
  185.071 27990.9 13
  186.0786 16874.3 8
  186.1031 14601.2 7
  187.0866 291044.4 139
  189.0895 30887.9 14
  200.0816 13920.5 6
  200.1184 24418.1 11
  204.1133 1271183.4 611
  213.0898 91543.6 44
  226.0978 37681.1 18
  228.1134 2078207.5 999
//