ACCESSION: MSBNK-KWR-KW101002
RECORD_TITLE: N-Acetylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1010

CH$NAME: N-Acetylaminoantipyrine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₂
CH$EXACT_MASS: 245.1164
CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2
CH$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: CHEBI 83513
CH$LINK: PUBCHEM CID:65743
CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59166
CH$LINK: COMPTOX DTXSID40232106

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.902 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 246.1233
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-004i-0090000000-f73b332db0f07d25364c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0589 CH6N4+ 1 74.0587 3.03
  127.1224 C7H15N2+ 1 127.123 -4.42
  204.1127 C11H14N3O+ 1 204.1131 -1.92
  228.1127 C13H14N3O+ 1 228.1131 -1.98
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  74.0589 52748.3 2
  127.1224 54126.9 2
  204.1127 4262529 166
  228.1127 25570624 999
//