ACCESSION: MSBNK-UFZ-WANA0003237762PH
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0a4i-3900000000-4cde2cab504c5beb6e41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -3.74
55.0414 C3H5N+ 1 55.0417 -4.88
55.054 C4H7+ 1 55.0542 -3.68
56.0493 C3H6N+ 1 56.0495 -3.59
58.0649 C3H8N+ 1 58.0651 -3.19
65.0385 C5H5+ 1 65.0386 -1.74
68.0494 C4H6N+ 1 68.0495 -1.33
69.0572 C4H7N+ 1 69.0573 -1.15
70.0651 C4H8N+ 1 70.0651 -0.65
77.0386 C6H5+ 1 77.0386 -0.02
79.0542 C6H7+ 1 79.0542 0.03
81.0447 C4H5N2+ 1 81.0447 0.13
86.0602 C4H8NO+ 1 86.06 1.55
91.0543 C7H7+ 1 91.0542 0.86
92.0495 C6H6N+ 1 92.0495 0.2
93.0336 C6H5O+ 1 93.0335 1.24
93.0574 C6H7N+ 1 93.0573 1.1
93.0701 C7H9+ 1 93.0699 1.97
94.0652 C6H8N+ 1 94.0651 0.83
95.0492 C6H7O+ 1 95.0491 0.32
95.0605 C5H7N2+ 1 95.0604 1.09
96.0445 C5H6NO+ 1 96.0444 0.65
96.0683 C5H8N2+ 1 96.0682 0.9
98.0601 C5H8NO+ 1 98.06 1.01
103.0543 C8H7+ 1 103.0542 1.03
104.0496 C7H6N+ 1 104.0495 0.98
105.0336 C7H5O+ 1 105.0335 1.09
105.0448 C6H5N2+ 1 105.0447 0.63
105.0574 C7H7N+ 1 105.0573 0.75
105.07 C8H9+ 1 105.0699 0.79
106.0652 C7H8N+ 1 106.0651 0.74
107.0603 C6H7N2+ 1 107.0604 -0.53
107.0729 C7H9N+ 1 107.073 -0.91
111.0553 C5H7N2O+ 1 111.0553 0.05
115.0543 C9H7+ 1 115.0542 0.86
117.0574 C8H7N+ 1 117.0573 1
117.07 C9H9+ 1 117.0699 0.71
118.0652 C8H8N+ 1 118.0651 0.54
119.06 C7H7N2+ 1 119.0604 -3.42
119.0732 C8H9N+ 1 119.073 1.68
120.0809 C8H10N+ 1 120.0808 0.84
128.0493 C9H6N+ 1 128.0495 -1.37
129.0574 C9H7N+ 1 129.0573 0.65
130.0653 C9H8N+ 1 130.0651 1.11
131.0604 C8H7N2+ 1 131.0604 0.55
131.073 C9H9N+ 1 131.073 0.76
132.0445 C8H6NO+ 1 132.0444 0.59
132.0683 C8H8N2+ 1 132.0682 0.55
132.0809 C9H10N+ 1 132.0808 0.64
133.0523 C8H7NO+ 1 133.0522 0.47
133.0761 C8H9N2+ 1 133.076 0.2
133.0889 C9H11N+ 1 133.0886 2.02
134.0478 C7H6N2O+ 1 134.0475 2.66
134.0966 C9H12N+ 1 134.0964 1.1
135.0557 C7H7N2O+ 1 135.0553 2.76
143.0732 C10H9N+ 1 143.073 1.4
144.0809 C10H10N+ 1 144.0808 1.07
145.065 C10H9O+ 1 145.0648 1.2
145.0761 C9H9N2+ 1 145.076 0.76
145.0887 C10H11N+ 1 145.0886 0.64
146.084 C9H10N2+ 1 146.0838 0.76
146.0966 C10H12N+ 1 146.0964 1.47
147.0918 C9H11N2+ 1 147.0917 0.85
148.0756 C9H10NO+ 1 148.0757 -0.66
149.071 C8H9N2O+ 1 149.0709 0.39
155.0602 C10H7N2+ 1 155.0604 -1.02
157.0524 C10H7NO+ 1 157.0522 1.34
158.0602 C10H8NO+ 1 158.06 0.94
159.0554 C9H7N2O+ 1 159.0553 0.47
159.0918 C10H11N2+ 1 159.0917 0.61
160.0997 C10H12N2+ 1 160.0995 1.46
161.1075 C10H13N2+ 1 161.1073 0.79
172.0759 C11H10NO+ 1 172.0757 1.17
173.0713 C10H9N2O+ 1 173.0709 2.33
174.0789 C10H10N2O+ 1 174.0788 0.65
189.1024 C11H13N2O+ 1 189.1022 0.88
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
55.0176 19174.2 32
55.0414 4073.5 6
55.054 6602.6 11
56.0493 519429.8 883
58.0649 370199.8 629
65.0385 82922.2 141
68.0494 17081.4 29
69.0572 18141.9 30
70.0651 18612.8 31
77.0386 141066.8 239
79.0542 24129.7 41
81.0447 45256.7 76
86.0602 10140.7 17
91.0543 100338.5 170
92.0495 36158.6 61
93.0336 18749.7 31
93.0574 10498.7 17
93.0701 3992.8 6
94.0652 25520.6 43
95.0492 26013.8 44
95.0605 58634.8 99
96.0445 26716.1 45
96.0683 187186.8 318
98.0601 111980.8 190
103.0543 56865.5 96
104.0496 536770.3 913
105.0336 23881.2 40
105.0448 63707.5 108
105.0574 25592.2 43
105.07 27761.9 47
106.0652 437125.9 743
107.0603 8872 15
107.0729 3142.1 5
111.0553 7048.3 11
115.0543 42099.1 71
117.0574 73076 124
117.07 166692.3 283
118.0652 204944.9 348
119.06 5087.2 8
119.0732 6590.6 11
120.0809 150891.2 256
128.0493 5159.9 8
129.0574 28051.5 47
130.0653 242742.1 412
131.0604 54703.9 93
131.073 244971.9 416
132.0445 9098.3 15
132.0683 46142.3 78
132.0809 106344.9 180
133.0523 44829.1 76
133.0761 29696.9 50
133.0889 4886.5 8
134.0478 8018.4 13
134.0966 37079.7 63
135.0557 5855.7 9
143.0732 15658.9 26
144.0809 190939.6 324
145.065 80757.7 137
145.0761 84118.9 143
145.0887 11466.8 19
146.084 205867.4 350
146.0966 31498.4 53
147.0918 379804.5 646
148.0756 12955.2 22
149.071 29607.1 50
155.0602 9053.4 15
157.0524 40032.5 68
158.0602 12375.6 21
159.0554 15887.7 27
159.0918 14358.5 24
160.0997 11196.5 19
161.1075 103879.1 176
172.0759 32316.9 54
173.0713 19977.4 33
174.0789 161871.3 275
189.1024 587200 999
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