ACCESSION: MSBNK-HBM4EU-HB001309
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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)
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.0950
CH$SMILES: CC1=CC(=O)N(N1C)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$LINK: CHEMSPIDER
2121
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.575 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-000i-0900000000-6086937523c8d048f2cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
104.0495 C7H6N+ 1 104.0495 0.02
118.0652 C8H8N+ 1 118.0651 0.67
120.0808 C8H10N+ 1 120.0808 0.46
130.0652 C9H8N+ 1 130.0651 0.81
131.073 C9H9N+ 1 131.073 0.34
132.0808 C9H10N+ 1 132.0808 0.22
133.0761 C8H9N2+ 1 133.076 0.69
144.0809 C10H10N+ 1 144.0808 0.85
145.065 C10H9O+ 1 145.0648 1.3
146.084 C9H10N2+ 1 146.0838 0.95
146.0965 C10H12N+ 1 146.0964 0.62
147.0917 C9H11N2+ 1 147.0917 0.41
148.0758 C9H10NO+ 1 148.0757 0.44
161.1074 C10H13N2+ 1 161.1073 0.75
172.0759 C11H10NO+ 1 172.0757 1.1
174.0789 C10H10N2O+ 1 174.0788 0.86
189.1023 C11H13N2O+ 1 189.1022 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.0495 20133.4 1
118.0652 77919.1 5
120.0808 94117.4 6
130.0652 122119 8
131.073 397339.5 27
132.0808 83633.3 5
133.0761 39992.4 2
144.0809 314667.7 21
145.065 29085.5 2
146.084 245927.7 17
146.0965 193896.1 13
147.0917 233287.4 16
148.0758 47329.7 3
161.1074 315106.2 21
172.0759 142006.4 9
174.0789 136643.2 9
189.1023 14399216 999
//