ACCESSION: MSBNK-Eawag-EA033804
RECORD_TITLE: Antipyrine; 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 338

CH$NAME: Antipyrine
CH$NAME: Phenazone
CH$NAME: 1,5-dimethyl-2-phenyl-3-pyrazolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0950
CH$SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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$SPLASH: splash10-000i-0900000000-a3fafbc8e8baf10dba96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.53
  58.065 C3H8N+ 1 58.0651 -1.48
  91.0543 C7H7+ 1 91.0542 0.92
  96.0681 C5H8N2+ 1 96.0682 -1.25
  104.0494 C7H6N+ 1 104.0495 -0.82
  106.0653 C7H8N+ 1 106.0651 1.74
  118.0651 C8H8N+ 1 118.0651 -0.39
  120.081 C8H10N+ 1 120.0808 1.7
  130.0653 C9H8N+ 1 130.0651 1.57
  131.073 C9H9N+ 1 131.073 0.45
  132.0806 C9H10N+ 1 132.0808 -1.03
  133.0762 C8H9N2+ 1 133.076 1.62
  144.0806 C10H10N+ 1 144.0808 -1.15
  145.0653 C10H9O+ 1 145.0648 3.3
  146.084 C9H10N2+ 1 146.0838 1.17
  146.097 C10H12N+ 1 146.0964 3.72
  147.0918 C9H11N2+ 1 147.0917 0.72
  148.0756 C9H10NO+ 1 148.0757 -0.27
  157.0517 C10H7NO+ 1 157.0522 -3.09
  161.1074 C10H13N2+ 1 161.1073 0.53
  172.0757 C11H10NO+ 1 172.0757 -0.12
  174.0788 C10H10N2O+ 1 174.0788 0.2
  189.1027 C11H13N2O+ 1 189.1022 2.28
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0494 212372.7 7
  58.065 152179.9 5
  91.0543 75792.4 2
  96.0681 130063.7 4
  104.0494 199473.9 6
  106.0653 71264.3 2
  118.0651 113476.3 3
  120.081 222764.5 7
  130.0653 227233.7 7
  131.073 309037.9 10
  132.0806 188156.4 6
  133.0762 49611.9 1
  144.0806 339814.3 11
  145.0653 73760.9 2
  146.084 345556.5 11
  146.097 108004.6 3
  147.0918 561994.2 18
  148.0756 54843.9 1
  157.0517 43183.9 1
  161.1074 852001.2 28
  172.0757 81520.7 2
  174.0788 404232 13
  189.1027 29819135.7 999
//