ACCESSION: MSBNK-HBM4EU-HB001312
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 35%; 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 35% (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$CHROMATOGRAPHY: RETENTION_TIME 5.974 min
AC$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-ad15f53dc6ec6f204f65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.77
96.0683 C5H8N2+ 1 96.0682 0.62
103.0543 C8H7+ 1 103.0542 0.95
104.0495 C7H6N+ 1 104.0495 0.68
105.0699 C8H9+ 1 105.0699 0.65
111.0553 C5H7N2O+ 1 111.0553 0.29
117.0574 C8H7N+ 1 117.0573 0.84
117.0699 C9H9+ 1 117.0699 0.42
118.0652 C8H8N+ 1 118.0651 0.46
120.0808 C8H10N+ 1 120.0808 0.4
129.0701 C10H9+ 1 129.0699 1.37
130.0652 C9H8N+ 1 130.0651 0.56
131.073 C9H9N+ 1 131.073 0.44
132.0808 C9H10N+ 1 132.0808 0.32
133.0761 C8H9N2+ 1 133.076 0.34
134.0965 C9H12N+ 1 134.0964 0.42
135.0553 C7H7N2O+ 1 135.0553 0.05
144.0808 C10H10N+ 1 144.0808 0.46
145.0649 C10H9O+ 1 145.0648 0.5
146.0839 C9H10N2+ 1 146.0838 0.57
146.0965 C10H12N+ 1 146.0964 0.24
147.0917 C9H11N2+ 1 147.0917 0.15
148.0757 C9H10NO+ 1 148.0757 0.29
149.071 C8H9N2O+ 1 149.0709 0.71
158.0601 C10H8NO+ 1 158.06 0.51
160.0997 C10H12N2+ 1 160.0995 1.15
161.1074 C10H13N2+ 1 161.1073 0.58
162.0913 C10H12NO+ 1 162.0913 -0.32
172.0758 C11H10NO+ 1 172.0757 0.68
174.0789 C10H10N2O+ 1 174.0788 0.63
189.1023 C11H13N2O+ 1 189.1022 0.23
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
91.0543 13436.9 1
96.0683 17597.8 1
103.0543 10551.4 1
104.0495 32609.4 3
105.0699 10615 1
111.0553 16560 1
117.0574 16121.8 1
117.0699 16898.3 1
118.0652 124067.4 11
120.0808 130129.7 12
129.0701 15191.9 1
130.0652 187747.8 17
131.073 565858.8 53
132.0808 121660.6 11
133.0761 54981.8 5
134.0965 12638.9 1
135.0553 27374.8 2
144.0808 453326.3 43
145.0649 47545 4
146.0839 329485.1 31
146.0965 280287.2 26
147.0917 313845 29
148.0757 60576.3 5
149.071 10712.4 1
158.0601 23298.2 2
160.0997 14449.6 1
161.1074 449445.1 42
162.0913 17141.3 1
172.0758 206188.1 19
174.0789 183577.4 17
189.1023 10527148 999
//
