ACCESSION: MSBNK-HBM4EU-HB001323
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 5.578 min
AC$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: splash10-0ka2-1900000000-736af4f97b9bd4076f28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.52
68.0493 C4H6N+ 1 68.0495 -2.07
69.0572 C4H7N+ 1 69.0573 -1.71
70.065 C4H8N+ 1 70.0651 -2.34
77.0385 C6H5+ 1 77.0386 -1.1
78.0463 C6H6+ 1 78.0464 -1.2
79.0541 C6H7+ 1 79.0542 -1.11
81.0447 C4H5N2+ 1 81.0447 -0.3
86.0601 C4H8NO+ 1 86.06 0.96
91.0542 C7H7+ 1 91.0542 -0.01
92.0495 C6H6N+ 1 92.0495 0.11
93.0335 C6H5O+ 1 93.0335 0.08
93.0573 C6H7N+ 1 93.0573 0.51
94.0652 C6H8N+ 1 94.0651 0.34
95.0492 C6H7O+ 1 95.0491 0.24
95.0604 C5H7N2+ 1 95.0604 0.05
96.0443 C5H6NO+ 1 96.0444 -0.59
96.0682 C5H8N2+ 1 96.0682 -0.17
98.06 C5H8NO+ 1 98.06 0.01
103.0542 C8H7+ 1 103.0542 0.2
104.0495 C7H6N+ 1 104.0495 0.32
105.0335 C7H5O+ 1 105.0335 0.24
105.0447 C6H5N2+ 1 105.0447 0.14
105.0573 C7H7N+ 1 105.0573 -0.25
105.0699 C8H9+ 1 105.0699 0.23
106.0651 C7H8N+ 1 106.0651 -0.16
111.0553 C5H7N2O+ 1 111.0553 0.33
115.0543 C9H7+ 1 115.0542 0.45
117.0573 C8H7N+ 1 117.0573 0.18
117.0699 C9H9+ 1 117.0699 0.16
118.0651 C8H8N+ 1 118.0651 -0.06
119.0603 C7H7N2+ 1 119.0604 -0.85
120.0808 C8H10N+ 1 120.0808 -0.03
128.0495 C9H6N+ 1 128.0495 0
129.0573 C9H7N+ 1 129.0573 0.12
129.0701 C10H9+ 1 129.0699 2.11
130.0651 C9H8N+ 1 130.0651 0.12
131.0604 C8H7N2+ 1 131.0604 -0.09
131.0729 C9H9N+ 1 131.073 -0.23
132.0682 C8H8N2+ 1 132.0682 0.26
132.0808 C9H10N+ 1 132.0808 0.12
133.0522 C8H7NO+ 1 133.0522 0.18
133.0761 C8H9N2+ 1 133.076 0.71
134.0476 C7H6N2O+ 1 134.0475 1.33
134.0965 C9H12N+ 1 134.0964 0.91
135.0549 C7H7N2O+ 1 135.0553 -2.86
143.073 C10H9N+ 1 143.073 0.04
144.0808 C10H10N+ 1 144.0808 0.25
145.0648 C10H9O+ 1 145.0648 0.28
145.076 C9H9N2+ 1 145.076 -0.06
145.0887 C10H11N+ 1 145.0886 0.56
146.0838 C9H10N2+ 1 146.0838 -0.17
146.0964 C10H12N+ 1 146.0964 -0.08
147.0917 C9H11N2+ 1 147.0917 -0.07
148.0755 C9H10NO+ 1 148.0757 -1.06
149.0709 C8H9N2O+ 1 149.0709 -0.23
155.0604 C10H7N2+ 1 155.0604 -0.03
157.0521 C10H7NO+ 1 157.0522 -0.57
158.0599 C10H8NO+ 1 158.06 -0.86
159.0557 C9H7N2O+ 1 159.0553 2.42
159.0918 C10H11N2+ 1 159.0917 1.02
160.0992 C10H12N2+ 1 160.0995 -1.94
161.1073 C10H13N2+ 1 161.1073 -0.22
172.0757 C11H10NO+ 1 172.0757 -0.19
173.071 C10H9N2O+ 1 173.0709 0.1
174.0787 C10H10N2O+ 1 174.0788 -0.33
189.1022 C11H13N2O+ 1 189.1022 -0.02
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
65.0383 159890 155
68.0493 32326.9 31
69.0572 30541.1 29
70.065 26588.9 25
77.0385 273797.1 266
78.0463 7245.8 7
79.0541 39020 38
81.0447 79697.3 77
86.0601 15133.3 14
91.0542 184234.1 179
92.0495 60606.4 59
93.0335 33786.9 32
93.0573 16022.5 15
94.0652 42010.8 40
95.0492 45902.6 44
95.0604 106069.3 103
96.0443 47511.1 46
96.0682 353979.6 345
98.06 206712.1 201
103.0542 98652.5 96
104.0495 1003293 978
105.0335 40984.2 39
105.0447 107143 104
105.0573 49756.3 48
105.0699 49010.6 47
106.0651 792404.2 772
111.0553 14199.5 13
115.0543 70213.6 68
117.0573 118691.2 115
117.0699 285750.9 278
118.0651 350814.7 342
119.0603 6025.4 5
120.0808 272330.3 265
128.0495 10557.5 10
129.0573 61017.8 59
129.0701 8577.4 8
130.0651 404565.3 394
131.0604 101235.9 98
131.0729 419437 408
132.0682 75974.7 74
132.0808 191665.1 186
133.0522 72166 70
133.0761 53797.4 52
134.0476 12195.1 11
134.0965 50671.4 49
135.0549 12858.5 12
143.073 26926.4 26
144.0808 342360.5 333
145.0648 150742.7 146
145.076 134867.7 131
145.0887 14051.1 13
146.0838 361482.7 352
146.0964 53148.4 51
147.0917 665769.4 649
148.0755 25656.1 25
149.0709 51452.4 50
155.0604 7858.7 7
157.0521 68592.8 66
158.0599 23205.6 22
159.0557 20870.8 20
159.0918 21902 21
160.0992 16047.6 15
161.1073 191276 186
172.0757 53949.7 52
173.071 30695.7 29
174.0787 273391.7 266
189.1022 1024662.6 999
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