MassBank Record: MSBNK-HBM4EU-HB002581
ACCESSION: MSBNK-HBM4EU-HB002581
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: 15 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: Flow Injection
CH$NAME: Phenazone
CH$NAME: 1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
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$LINK: COMPTOX
DTXSID6021117
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2206
AC$INSTRUMENT: 6642 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052r-7900000000-6aafa0edc02d5c91977c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
51.0214 7118.1 73
56.0473 50298.9 512
58.0628 20528.5 209
65.0363 7327 75
77.0351 34171.5 348
91.0508 5955.9 61
104.0445 15813.2 161
106.0597 10206.5 104
118.0597 5794.7 59
130.059 7406.9 75
131.0609 7284.2 74
146.0768 5145.1 52
147.0842 9465.9 96
189.1023 98066.5 999
//