ACCESSION: MSBNK-HBM4EU-HB001330
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 5.661 min
AC$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: splash10-0a4i-5900000000-8d9031f8bdf67f8ff52d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.18
56.0492 C3H6N+ 1 56.0495 -4.5
58.0649 C3H8N+ 1 58.0651 -4.14
65.0384 C5H5+ 1 65.0386 -2.99
68.0493 C4H6N+ 1 68.0495 -2.35
69.0571 C4H7N+ 1 69.0573 -2.35
70.065 C4H8N+ 1 70.0651 -1.71
77.0385 C6H5+ 1 77.0386 -1.2
79.0542 C6H7+ 1 79.0542 -0.34
81.0447 C4H5N2+ 1 81.0447 -0.59
91.0542 C7H7+ 1 91.0542 -0.36
92.0495 C6H6N+ 1 92.0495 0.06
93.0333 C6H5O+ 1 93.0335 -1.72
93.0575 C6H7N+ 1 93.0573 2.4
94.0651 C6H8N+ 1 94.0651 0.24
95.049 C6H7O+ 1 95.0491 -1
95.0603 C5H7N2+ 1 95.0604 -0.47
96.0444 C5H6NO+ 1 96.0444 0.38
96.0681 C5H8N2+ 1 96.0682 -0.71
98.06 C5H8NO+ 1 98.06 -0.65
103.0542 C8H7+ 1 103.0542 -0.33
104.0494 C7H6N+ 1 104.0495 -0.38
105.0334 C7H5O+ 1 105.0335 -1.05
105.0447 C6H5N2+ 1 105.0447 -0.57
105.0572 C7H7N+ 1 105.0573 -0.96
105.0699 C8H9+ 1 105.0699 0.02
106.065 C7H8N+ 1 106.0651 -0.81
107.0606 C6H7N2+ 1 107.0604 1.67
115.0542 C9H7+ 1 115.0542 -0.37
117.0573 C8H7N+ 1 117.0573 -0.17
117.0698 C9H9+ 1 117.0699 -0.52
118.0651 C8H8N+ 1 118.0651 -0.54
120.0441 C7H6NO+ 1 120.0444 -2.27
120.0808 C8H10N+ 1 120.0808 -0.18
128.0495 C9H6N+ 1 128.0495 0.24
129.0572 C9H7N+ 1 129.0573 -0.94
130.0651 C9H8N+ 1 130.0651 -0.58
131.0603 C8H7N2+ 1 131.0604 -0.43
131.0729 C9H9N+ 1 131.073 -0.69
132.0441 C8H6NO+ 1 132.0444 -2.23
132.0682 C8H8N2+ 1 132.0682 0.04
132.0807 C9H10N+ 1 132.0808 -0.67
133.0521 C8H7NO+ 1 133.0522 -0.94
133.0761 C8H9N2+ 1 133.076 0.4
134.0964 C9H12N+ 1 134.0964 -0.52
143.0726 C10H9N+ 1 143.073 -2.17
144.0808 C10H10N+ 1 144.0808 0.39
145.065 C10H9O+ 1 145.0648 1.26
145.076 C9H9N2+ 1 145.076 -0.44
146.0837 C9H10N2+ 1 146.0838 -1.18
146.0963 C10H12N+ 1 146.0964 -0.67
147.0916 C9H11N2+ 1 147.0917 -0.34
149.0707 C8H9N2O+ 1 149.0709 -1.32
155.0603 C10H7N2+ 1 155.0604 -0.39
157.0523 C10H7NO+ 1 157.0522 0.83
159.0548 C9H7N2O+ 1 159.0553 -2.92
159.0918 C10H11N2+ 1 159.0917 1.06
161.1072 C10H13N2+ 1 161.1073 -0.57
172.0756 C11H10NO+ 1 172.0757 -0.44
173.0709 C10H9N2O+ 1 173.0709 -0.24
174.0788 C10H10N2O+ 1 174.0788 -0.05
189.1021 C11H13N2O+ 1 189.1022 -0.77
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0177 48648.6 31
56.0492 1541288.5 999
58.0649 677706.6 439
65.0384 278629.4 180
68.0493 50096 32
69.0571 55724 36
70.065 17269.2 11
77.0385 684795.3 443
79.0542 126583.7 82
81.0447 128363.6 83
91.0542 247436.9 160
92.0495 77781.4 50
93.0333 21042.3 13
93.0575 29057.8 18
94.0651 47081.8 30
95.049 152650.9 98
95.0603 142605.2 92
96.0444 38583.5 25
96.0681 248438.4 161
98.06 244478.8 158
103.0542 198110.9 128
104.0494 1033627.7 669
105.0334 52453.6 33
105.0447 377268.8 244
105.0572 81869.4 53
105.0699 54742.3 35
106.065 1149710.2 745
107.0606 20911.1 13
115.0542 174756.3 113
117.0573 184762.5 119
117.0698 335248.3 217
118.0651 380427.4 246
120.0441 18417.6 11
120.0808 237862.6 154
128.0495 27292.2 17
129.0572 129512.5 83
130.0651 524676.1 340
131.0603 180985 117
131.0729 272270.6 176
132.0441 14551.8 9
132.0682 162984.4 105
132.0807 112965.9 73
133.0521 83486 54
133.0761 19054.9 12
134.0964 43258.8 28
143.0726 38237.5 24
144.0808 202610.8 131
145.065 58468.3 37
145.076 217952.9 141
146.0837 211399.6 137
146.0963 23820.5 15
147.0916 488158.2 316
149.0707 31725 20
155.0603 17614.6 11
157.0523 40791.4 26
159.0548 32495.8 21
159.0918 21815.6 14
161.1072 43217.1 28
172.0756 30393.8 19
173.0709 58181.8 37
174.0788 137530.7 89
189.1021 200398.2 129
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