ACCESSION: MSBNK-HBM4EU-HB001319
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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$CHROMATOGRAPHY: RETENTION_TIME 5.562 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
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: splash10-007k-0900000000-fd4ab736704dffac73b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.92
58.0649 C3H8N+ 1 58.0651 -4.33
79.0545 C6H7+ 1 79.0542 3.43
91.0542 C7H7+ 1 91.0542 -0.62
94.0651 C6H8N+ 1 94.0651 0.17
96.0443 C5H6NO+ 1 96.0444 -1.06
96.0682 C5H8N2+ 1 96.0682 -0.09
98.0603 C5H8NO+ 1 98.06 2.8
103.0542 C8H7+ 1 103.0542 -0.71
104.0495 C7H6N+ 1 104.0495 0.35
105.0699 C8H9+ 1 105.0699 0.24
106.065 C7H8N+ 1 106.0651 -1.32
111.0552 C5H7N2O+ 1 111.0553 -0.54
117.0572 C8H7N+ 1 117.0573 -0.48
117.0698 C9H9+ 1 117.0699 -0.89
118.0651 C8H8N+ 1 118.0651 -0.14
119.0602 C7H7N2+ 1 119.0604 -1.33
120.0808 C8H10N+ 1 120.0808 0
129.07 C10H9+ 1 129.0699 0.85
130.0651 C9H8N+ 1 130.0651 0.16
131.0729 C9H9N+ 1 131.073 -0.32
132.0807 C9H10N+ 1 132.0808 -0.44
133.0523 C8H7NO+ 1 133.0522 0.55
133.076 C8H9N2+ 1 133.076 -0.19
134.0963 C9H12N+ 1 134.0964 -0.78
135.0553 C7H7N2O+ 1 135.0553 0.09
144.0808 C10H10N+ 1 144.0808 0
145.0648 C10H9O+ 1 145.0648 0.03
145.0759 C9H9N2+ 1 145.076 -1.05
145.0889 C10H11N+ 1 145.0886 1.98
146.0838 C9H10N2+ 1 146.0838 -0.11
146.0964 C10H12N+ 1 146.0964 -0.34
147.0916 C9H11N2+ 1 147.0917 -0.43
148.0756 C9H10NO+ 1 148.0757 -0.6
149.071 C8H9N2O+ 1 149.0709 0.74
154.0651 C11H8N+ 1 154.0651 -0.1
158.0599 C10H8NO+ 1 158.06 -0.74
159.0914 C10H11N2+ 1 159.0917 -1.45
160.0993 C10H12N2+ 1 160.0995 -1.06
161.1073 C10H13N2+ 1 161.1073 -0.31
162.0912 C10H12NO+ 1 162.0913 -0.56
171.0914 C11H11N2+ 1 171.0917 -1.85
172.0756 C11H10NO+ 1 172.0757 -0.3
174.0787 C10H10N2O+ 1 174.0788 -0.54
189.1022 C11H13N2O+ 1 189.1022 -0.02
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
56.0493 40331 18
58.0649 60427.8 28
79.0545 14390.1 6
91.0542 44701.9 20
94.0651 22249.5 10
96.0443 48432.2 22
96.0682 58032.9 26
98.0603 16541.7 7
103.0542 33487.5 15
104.0495 126138.3 58
105.0699 46148.2 21
106.065 30829.4 14
111.0552 60358.1 27
117.0572 50545.2 23
117.0698 86999.1 40
118.0651 485086.2 224
119.0602 24006.7 11
120.0808 500468.3 231
129.07 52986.9 24
130.0651 718479.6 332
131.0729 2155512 999
132.0807 471539.8 218
133.0523 44290.4 20
133.076 212187.9 98
134.0963 48051.5 22
135.0553 104560.7 48
144.0808 1708565 791
145.0648 190262.1 88
145.0759 16994.7 7
145.0889 48045.3 22
146.0838 1308751.1 606
146.0964 1099657 509
147.0916 1208585.5 560
148.0756 268429.9 124
149.071 61090.2 28
154.0651 21116.1 9
158.0599 116955.9 54
159.0914 27544.8 12
160.0993 44081.8 20
161.1073 1772450.1 821
162.0912 85459.4 39
171.0914 25713.1 11
172.0756 812357.1 376
174.0787 738856.4 342
189.1022 222295.3 103
//
