ACCESSION: MSBNK-UFZ-WANA0003213166PH
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Phenazone
CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.094963004
CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
CH$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$LINK: KEGG
C13244
CH$LINK: PUBCHEM
CID:2206
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2121
CH$LINK: COMPTOX
DTXSID6021117
AC$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 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200
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 5.809 min
MS$FOCUSED_ION: BASE_PEAK 189.1031
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20516604
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052r-2900000000-ebeab8ff00616a759d7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.98
55.0541 C4H7+ 1 55.0542 -2.44
56.0493 C3H6N+ 1 56.0495 -2.71
58.065 C3H8N+ 1 58.0651 -2.47
65.0385 C5H5+ 1 65.0386 -1.15
68.0494 C4H6N+ 1 68.0495 -0.99
69.0573 C4H7N+ 1 69.0573 0.18
70.0651 C4H8N+ 1 70.0651 -0.86
77.0386 C6H5+ 1 77.0386 0.88
79.0543 C6H7+ 1 79.0542 1.38
81.0448 C4H5N2+ 1 81.0447 1.07
83.0604 C4H7N2+ 1 83.0604 0.79
86.0602 C4H8NO+ 1 86.06 1.81
91.0544 C7H7+ 1 91.0542 1.61
92.0495 C6H6N+ 1 92.0495 0.78
93.0337 C6H5O+ 1 93.0335 1.9
93.0575 C6H7N+ 1 93.0573 2.16
94.0653 C6H8N+ 1 94.0651 1.97
95.0494 C6H7O+ 1 95.0491 2.32
95.0605 C5H7N2+ 1 95.0604 1.65
96.0445 C5H6NO+ 1 96.0444 1.44
96.0684 C5H8N2+ 1 96.0682 1.7
98.0602 C5H8NO+ 1 98.06 1.47
103.0544 C8H7+ 1 103.0542 1.63
104.0497 C7H6N+ 1 104.0495 1.71
105.0337 C7H5O+ 1 105.0335 1.75
105.0449 C6H5N2+ 1 105.0447 1.79
105.0574 C7H7N+ 1 105.0573 1.25
105.0701 C8H9+ 1 105.0699 2.17
106.0653 C7H8N+ 1 106.0651 1.53
107.0607 C6H7N2+ 1 107.0604 3.1
107.0726 C7H9N+ 1 107.073 -3.12
111.0557 C5H7N2O+ 1 111.0553 3.28
115.0544 C9H7+ 1 115.0542 1.52
117.0575 C8H7N+ 1 117.0573 1.72
117.0701 C9H9+ 1 117.0699 1.63
118.0653 C8H8N+ 1 118.0651 1.44
120.0809 C8H10N+ 1 120.0808 1.35
121.0763 C7H9N2+ 1 121.076 1.99
128.0492 C9H6N+ 1 128.0495 -2.21
129.0575 C9H7N+ 1 129.0573 1.48
129.0701 C10H9+ 1 129.0699 1.69
130.0654 C9H8N+ 1 130.0651 1.93
131.0605 C8H7N2+ 1 131.0604 1.01
131.0731 C9H9N+ 1 131.073 1.46
132.0683 C8H8N2+ 1 132.0682 1.01
132.081 C9H10N+ 1 132.0808 1.33
133.0524 C8H7NO+ 1 133.0522 1.16
133.0763 C8H9N2+ 1 133.076 2.15
133.0891 C9H11N+ 1 133.0886 3.62
134.0966 C9H12N+ 1 134.0964 1.55
135.0552 C7H7N2O+ 1 135.0553 -0.41
143.0735 C10H9N+ 1 143.073 4.17
144.081 C10H10N+ 1 144.0808 1.81
145.0651 C10H9O+ 1 145.0648 1.94
145.0762 C9H9N2+ 1 145.076 1.29
145.0891 C10H11N+ 1 145.0886 3.58
146.0841 C9H10N2+ 1 146.0838 1.91
146.0967 C10H12N+ 1 146.0964 1.78
147.0919 C9H11N2+ 1 147.0917 1.58
148.0759 C9H10NO+ 1 148.0757 1.4
149.0711 C8H9N2O+ 1 149.0709 1.31
155.0601 C10H7N2+ 1 155.0604 -1.91
157.0525 C10H7NO+ 1 157.0522 1.54
158.0606 C10H8NO+ 1 158.06 3.36
159.0557 C9H7N2O+ 1 159.0553 2.39
159.092 C10H11N2+ 1 159.0917 2.05
160.0999 C10H12N2+ 1 160.0995 2.32
161.1076 C10H13N2+ 1 161.1073 1.74
162.0906 C10H12NO+ 1 162.0913 -4.63
172.076 C11H10NO+ 1 172.0757 1.88
173.0711 C10H9N2O+ 1 173.0709 1.18
174.079 C10H10N2O+ 1 174.0788 1.61
189.1025 C11H13N2O+ 1 189.1022 1.61
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
55.0177 20719.8 11
55.0541 9928.9 5
56.0493 474958.1 265
58.065 436032 243
65.0385 56294.9 31
68.0494 22801.4 12
69.0573 14535.1 8
70.0651 27251.7 15
77.0386 68334.9 38
79.0543 11257.8 6
81.0448 37116.3 20
83.0604 4000 2
86.0602 9624.4 5
91.0544 102915.9 57
92.0495 26058.3 14
93.0337 28385.8 15
93.0575 7497.5 4
94.0653 16988.6 9
95.0494 14478.6 8
95.0605 43277 24
96.0445 37025.5 20
96.0684 243586.9 136
98.0602 98204.7 54
103.0544 33259.9 18
104.0497 568178.5 317
105.0337 29273.3 16
105.0449 26630.6 14
105.0574 17345.2 9
105.0701 33920.5 18
106.0653 347007.9 193
107.0607 4629.6 2
107.0726 3842.9 2
111.0557 16156.7 9
115.0544 27053.5 15
117.0575 57048.6 31
117.0701 148847.1 83
118.0653 230380.2 128
120.0809 187880 104
121.0763 6205.9 3
128.0492 4827.7 2
129.0575 17715.7 9
129.0701 4247.1 2
130.0654 247905 138
131.0605 36483.1 20
131.0731 306415.8 171
132.0683 25176.1 14
132.081 147256.1 82
133.0524 46340 25
133.0763 36750.5 20
133.0891 4794.7 2
134.0966 49689.7 27
135.0552 8989.6 5
143.0735 9051.4 5
144.081 281472.6 157
145.0651 119928.5 66
145.0762 59357.3 33
145.0891 18749.2 10
146.0841 287766.9 160
146.0967 61529.6 34
147.0919 508852.4 284
148.0759 32142.5 17
149.0711 44441.9 24
155.0601 5545.1 3
157.0525 42922.4 23
158.0606 16595 9
159.0557 9862.8 5
159.092 12294.8 6
160.0999 19789.9 11
161.1076 255540.4 142
162.0906 5567.3 3
172.076 49999.5 27
173.0711 9360.1 5
174.079 248511.6 138
189.1025 1788549.5 999
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