ACCESSION: MSBNK-LCSB-LU034705
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 347
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6343
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6341
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: 188.0950
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$LINK: KEGG
D01776
CH$LINK: PUBCHEM
CID:2206
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2121
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.178 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45733653.4375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-6900000000-dc825869ce1ffd6dfeee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.48
53.0386 C4H5+ 1 53.0386 0.68
54.0339 C3H4N+ 1 54.0338 1.07
55.0179 C3H3O+ 1 55.0178 0.33
55.0417 C3H5N+ 1 55.0417 0.92
55.0543 C4H7+ 1 55.0542 0.74
56.0495 C3H6N+ 1 56.0495 0.38
58.0651 C3H8N+ 1 58.0651 0.14
65.0386 C5H5+ 1 65.0386 -0.3
67.0179 C4H3O+ 1 67.0178 0.16
68.0495 C4H6N+ 1 68.0495 0.13
69.0573 C4H7N+ 1 69.0573 -0.69
70.0651 C4H8N+ 1 70.0651 -0.06
77.0384 C6H5+ 1 77.0386 -1.77
78.0465 C6H6+ 1 78.0464 1.25
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.73
81.0335 C5H5O+ 1 81.0335 -0.33
81.0447 C4H5N2+ 1 81.0447 0.1
82.0287 C4H4NO+ 1 82.0287 -0.69
83.0491 C5H7O+ 1 83.0491 -0.11
83.0603 C4H7N2+ 1 83.0604 -0.7
84.0443 C4H6NO+ 1 84.0444 -0.56
86.0601 C4H8NO+ 1 86.06 1.19
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 -0.12
93.0336 C6H5O+ 1 93.0335 0.79
93.0574 C6H7N+ 1 93.0573 1.14
93.0698 C7H9+ 1 93.0699 -0.7
94.0413 C6H6O+ 1 94.0413 -0.34
94.0651 C6H8N+ 1 94.0651 0.09
95.0492 C6H7O+ 1 95.0491 0.34
95.0604 C5H7N2+ 1 95.0604 -0.17
96.0444 C5H6NO+ 1 96.0444 -0.4
96.0682 C5H8N2+ 1 96.0682 -0.06
98.0601 C5H8NO+ 1 98.06 0.14
102.0464 C8H6+ 1 102.0464 -0.16
103.0543 C8H7+ 1 103.0542 0.25
104.0495 C7H6N+ 1 104.0495 0.1
105.0336 C7H5O+ 1 105.0335 0.92
105.0448 C6H5N2+ 1 105.0447 0.31
105.0573 C7H7N+ 1 105.0573 -0.08
105.0699 C8H9+ 1 105.0699 0.69
106.0651 C7H8N+ 1 106.0651 0.1
107.0604 C6H7N2+ 1 107.0604 0.03
107.0731 C7H9N+ 1 107.073 1.35
111.0553 C5H7N2O+ 1 111.0553 0.39
112.0632 C5H8N2O+ 1 112.0631 0.62
113.0709 C5H9N2O+ 1 113.0709 -0.22
115.0542 C9H7+ 1 115.0542 0.04
116.0496 C8H6N+ 1 116.0495 0.95
116.062 C9H8+ 1 116.0621 -0.71
117.0573 C8H7N+ 1 117.0573 0.07
117.0699 C9H9+ 1 117.0699 -0.02
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 0.16
119.073 C8H9N+ 1 119.073 0.71
120.0444 C7H6NO+ 1 120.0444 -0.2
120.0808 C8H10N+ 1 120.0808 0.23
121.0758 C7H9N2+ 1 121.076 -1.54
128.0495 C9H6N+ 1 128.0495 0.55
128.062 C10H8+ 1 128.0621 -0.78
129.0573 C9H7N+ 1 129.0573 -0.37
129.0696 C10H9+ 1 129.0699 -2.29
130.0652 C9H8N+ 1 130.0651 0.36
131.0606 C8H7N2+ 1 131.0604 1.45
131.073 C9H9N+ 1 131.073 0.14
132.0444 C8H6NO+ 1 132.0444 0.12
132.0682 C8H8N2+ 1 132.0682 0.3
132.0808 C9H10N+ 1 132.0808 -0.18
133.0522 C8H7NO+ 1 133.0522 0.02
133.076 C8H9N2+ 1 133.076 0.09
134.0475 C7H6N2O+ 1 134.0475 -0.05
134.0598 C8H8NO+ 1 134.06 -1.66
134.0964 C9H12N+ 1 134.0964 -0.48
135.0552 C7H7N2O+ 1 135.0553 -0.82
142.0651 C10H8N+ 1 142.0651 0.02
143.073 C10H9N+ 1 143.073 0.04
144.0808 C10H10N+ 1 144.0808 0.48
145.0651 C10H9O+ 1 145.0648 2.21
145.0759 C9H9N2+ 1 145.076 -0.65
145.0882 C10H11N+ 1 145.0886 -2.66
146.0603 C9H8NO+ 1 146.06 1.82
146.0839 C9H10N2+ 1 146.0838 0.21
146.0964 C10H12N+ 1 146.0964 -0.22
147.0917 C9H11N2+ 1 147.0917 -0.08
148.0756 C9H10NO+ 1 148.0757 -0.75
149.0711 C8H9N2O+ 1 149.0709 1.14
155.0603 C10H7N2+ 1 155.0604 -0.24
157.0522 C10H7NO+ 1 157.0522 0.13
158.06 C10H8NO+ 1 158.06 -0.34
159.0551 C9H7N2O+ 1 159.0553 -1.07
159.0918 C10H11N2+ 1 159.0917 0.89
160.0994 C10H12N2+ 1 160.0995 -0.52
161.1074 C10H13N2+ 1 161.1073 0.26
162.0913 C10H12NO+ 1 162.0913 -0.44
172.0756 C11H10NO+ 1 172.0757 -0.79
173.0711 C10H9N2O+ 1 173.0709 0.93
174.0788 C10H10N2O+ 1 174.0788 0.32
189.1023 C11H13N2O+ 1 189.1022 0.08
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
53.0022 28630 5
53.0386 304401.4 63
54.0339 48352.6 10
55.0179 160617 33
55.0417 42503.8 8
55.0543 44882.5 9
56.0495 4825571.5 999
58.0651 2604999 539
65.0386 708091.7 146
67.0179 18586 3
68.0495 103914.5 21
69.0573 184101.8 38
70.0651 62890 13
77.0384 157809.2 32
78.0465 44771.9 9
79.0542 242043.3 50
80.0494 26406.6 5
81.0335 33422.2 6
81.0447 328200.9 67
82.0287 18407.9 3
83.0491 9609.9 1
83.0603 20610 4
84.0443 13782.3 2
86.0601 43477.6 9
91.0542 599790.5 124
92.0495 180447.4 37
93.0336 43990.2 9
93.0574 64538.4 13
93.0698 31612 6
94.0413 26718.5 5
94.0651 115625.7 23
95.0492 896203.9 185
95.0604 353194.2 73
96.0444 90446.1 18
96.0682 644447.9 133
98.0601 406724.9 84
102.0464 23661.3 4
103.0543 341877.3 70
104.0495 2391532.8 495
105.0336 84824.5 17
105.0448 361633.3 74
105.0573 102181 21
105.0699 135032.4 27
106.0651 1971809.2 408
107.0604 49227.3 10
107.0731 15811 3
111.0553 26991.8 5
112.0632 10483.1 2
113.0709 18081.6 3
115.0542 353339.9 73
116.0496 26441.1 5
116.062 24788.7 5
117.0573 398961 82
117.0699 732375.9 151
118.0651 854717.1 176
119.0604 28665.5 5
119.073 32487.6 6
120.0444 32125.7 6
120.0808 552674.5 114
121.0758 25222.5 5
128.0495 60910.9 12
128.062 31707.5 6
129.0573 173647.7 35
129.0696 19638.8 4
130.0652 1181419.8 244
131.0606 367780.4 76
131.073 956378.9 197
132.0444 29115.2 6
132.0682 271559.2 56
132.0808 341204.5 70
133.0522 181001.6 37
133.076 99925.1 20
134.0475 30702.1 6
134.0598 16051.4 3
134.0964 125570.1 25
135.0552 19993.9 4
142.0651 12089.5 2
143.073 120386.6 24
144.0808 746629.7 154
145.0651 250527 51
145.0759 408814.3 84
145.0882 39244.5 8
146.0603 44250.7 9
146.0839 705976 146
146.0964 89450.8 18
147.0917 1206480.1 249
148.0756 34619 7
149.0711 79681.1 16
155.0603 38759.5 8
157.0522 148971.3 30
158.06 42003.6 8
159.0551 45113.1 9
159.0918 60152 12
160.0994 45649 9
161.1074 210124.2 43
162.0913 11011.1 2
172.0756 96713.1 20
173.0711 75640.4 15
174.0788 419239.7 86
189.1023 948651.6 196
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