ACCESSION: MSBNK-HBM4EU-HB001335
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (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: splash10-0a4i-9800000000-366b421756f64fe0b13e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -3.64
56.0492 C3H6N+ 1 56.0495 -4.53
58.0649 C3H8N+ 1 58.0651 -4.01
65.0384 C5H5+ 1 65.0386 -2.48
67.0176 C4H3O+ 1 67.0178 -3.91
68.0493 C4H6N+ 1 68.0495 -1.94
69.0572 C4H7N+ 1 69.0573 -1.82
70.0651 C4H8N+ 1 70.0651 -0.08
77.0385 C6H5+ 1 77.0386 -0.61
78.0464 C6H6+ 1 78.0464 -0.26
79.0542 C6H7+ 1 79.0542 -0.7
81.0447 C4H5N2+ 1 81.0447 -0.54
82.0286 C4H4NO+ 1 82.0287 -1.27
83.0603 C4H7N2+ 1 83.0604 -0.66
91.0542 C7H7+ 1 91.0542 -0.08
92.0494 C6H6N+ 1 92.0495 -0.48
93.0573 C6H7N+ 1 93.0573 -0.08
94.0651 C6H8N+ 1 94.0651 -0.09
95.0491 C6H7O+ 1 95.0491 -0.03
95.0604 C5H7N2+ 1 95.0604 -0.22
96.0446 C5H6NO+ 1 96.0444 2.31
96.0681 C5H8N2+ 1 96.0682 -0.69
98.06 C5H8NO+ 1 98.06 0.09
102.0464 C8H6+ 1 102.0464 -0.12
103.0542 C8H7+ 1 103.0542 -0.05
104.0495 C7H6N+ 1 104.0495 0.13
105.0447 C6H5N2+ 1 105.0447 -0.13
106.0651 C7H8N+ 1 106.0651 -0.36
107.0606 C6H7N2+ 1 107.0604 2.11
115.0542 C9H7+ 1 115.0542 -0.25
116.0493 C8H6N+ 1 116.0495 -1.52
116.0617 C9H8+ 1 116.0621 -3.25
117.0573 C8H7N+ 1 117.0573 -0.12
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.23
119.073 C8H9N+ 1 119.073 0.31
120.0808 C8H10N+ 1 120.0808 0.05
128.0493 C9H6N+ 1 128.0495 -1.66
128.0617 C10H8+ 1 128.0621 -2.64
129.0572 C9H7N+ 1 129.0573 -0.47
130.0651 C9H8N+ 1 130.0651 -0.24
131.0603 C8H7N2+ 1 131.0604 -0.46
131.0728 C9H9N+ 1 131.073 -0.95
132.0444 C8H6NO+ 1 132.0444 0.03
132.0682 C8H8N2+ 1 132.0682 -0.24
132.0807 C9H10N+ 1 132.0808 -0.61
133.0523 C8H7NO+ 1 133.0522 0.37
134.0476 C7H6N2O+ 1 134.0475 0.72
143.073 C10H9N+ 1 143.073 0.06
144.0808 C10H10N+ 1 144.0808 -0.04
145.0759 C9H9N2+ 1 145.076 -0.55
146.0598 C9H8NO+ 1 146.06 -1.34
146.0839 C9H10N2+ 1 146.0838 0.09
147.0916 C9H11N2+ 1 147.0917 -0.53
159.0556 C9H7N2O+ 1 159.0553 2.18
159.0918 C10H11N2+ 1 159.0917 0.68
173.0714 C10H9N2O+ 1 173.0709 2.94
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0176 27912.7 18
56.0492 1546718.4 999
58.0649 388479 250
65.0384 322022.1 207
67.0176 12952.7 8
68.0493 36196.2 23
69.0572 50881.4 32
70.0651 10117.8 6
77.0385 1057125.4 682
78.0464 84573.7 54
79.0542 204291.4 131
81.0447 93039.6 60
82.0286 19312.2 12
83.0603 16301.2 10
91.0542 293335.6 189
92.0494 65560.7 42
93.0573 54316.9 35
94.0651 49787 32
95.0491 279931.2 180
95.0604 131124.3 84
96.0446 10534.1 6
96.0681 54481.6 35
98.06 142574 92
102.0464 45200.4 29
103.0542 222801 143
104.0495 556118.7 359
105.0447 760448.8 491
106.0651 729024.9 470
107.0606 13797.7 8
115.0542 275440.6 177
116.0493 15379.4 9
116.0617 12344.5 7
117.0573 155039 100
117.0698 144749.1 93
118.0651 178256.4 115
119.073 11092.5 7
120.0808 87223 56
128.0493 40204.9 25
128.0617 11716.1 7
129.0572 110343.9 71
130.0651 390767.2 252
131.0603 275318 177
131.0728 89181.8 57
132.0444 25734.2 16
132.0682 156551 101
132.0807 27113.9 17
133.0523 34450.5 22
134.0476 10007.2 6
143.073 35932.3 23
144.0808 79838.2 51
145.0759 193075.1 124
146.0598 14385.9 9
146.0839 37565.5 24
147.0916 89517 57
159.0556 12557.9 8
159.0918 12110.2 7
173.0714 22800.2 14
//