ACCESSION: MSBNK-LCSB-LU034704
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 60; 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 6369
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6367
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 43457538.40625
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: splash10-0a4r-3900000000-20c3d8975a77281d6492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.03
53.0386 C4H5+ 1 53.0386 -0.04
54.0339 C3H4N+ 1 54.0338 0.58
55.0179 C3H3O+ 1 55.0178 0.26
55.0417 C3H5N+ 1 55.0417 0.99
55.0542 C4H7+ 1 55.0542 0.04
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 0.44
58.0651 C3H8N+ 1 58.0651 -0.38
65.0385 C5H5+ 1 65.0386 -0.65
67.0178 C4H3O+ 1 67.0178 -0.18
68.0494 C4H6N+ 1 68.0495 -1.55
69.0335 C4H5O+ 1 69.0335 -0.28
69.0573 C4H7N+ 1 69.0573 -0.47
70.065 C4H8N+ 1 70.0651 -1.37
77.0382 C6H5+ 1 77.0386 -4.25
78.0464 C6H6+ 1 78.0464 -0.22
79.0542 C6H7+ 1 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -0.64
81.0336 C5H5O+ 1 81.0335 1.64
81.0447 C4H5N2+ 1 81.0447 -0.46
83.0491 C5H7O+ 1 83.0491 -0.85
83.0602 C4H7N2+ 1 83.0604 -2.53
84.0442 C4H6NO+ 1 84.0444 -2.83
86.06 C4H8NO+ 1 86.06 -0.67
91.0542 C7H7+ 1 91.0542 -0.17
92.0495 C6H6N+ 1 92.0495 0.13
93.0334 C6H5O+ 1 93.0335 -0.77
93.0574 C6H7N+ 1 93.0573 1.05
93.0699 C7H9+ 1 93.0699 0.29
94.0411 C6H6O+ 1 94.0413 -2.77
94.0651 C6H8N+ 1 94.0651 -0.72
95.0491 C6H7O+ 1 95.0491 0.02
95.0604 C5H7N2+ 1 95.0604 -0.25
96.0444 C5H6NO+ 1 96.0444 -0.32
96.0682 C5H8N2+ 1 96.0682 -0.3
98.06 C5H8NO+ 1 98.06 -0.17
103.0542 C8H7+ 1 103.0542 -0.34
104.0494 C7H6N+ 1 104.0495 -0.49
105.0335 C7H5O+ 1 105.0335 0.55
105.0447 C6H5N2+ 1 105.0447 -0.13
105.0572 C7H7N+ 1 105.0573 -0.73
105.0699 C8H9+ 1 105.0699 0.18
106.0651 C7H8N+ 1 106.0651 -0.33
107.0603 C6H7N2+ 1 107.0604 -1.11
111.0553 C5H7N2O+ 1 111.0553 0.52
115.0542 C9H7+ 1 115.0542 -0.42
117.0573 C8H7N+ 1 117.0573 -0.06
117.0698 C9H9+ 1 117.0699 -0.41
118.0651 C8H8N+ 1 118.0651 -0.48
119.0604 C7H7N2+ 1 119.0604 0.48
119.0727 C8H9N+ 1 119.073 -1.85
120.0808 C8H10N+ 1 120.0808 -0.02
121.076 C7H9N2+ 1 121.076 -0.53
128.0496 C9H6N+ 1 128.0495 1.03
128.0619 C10H8+ 1 128.0621 -1.38
129.0575 C9H7N+ 1 129.0573 1.16
129.0699 C10H9+ 1 129.0699 0.2
130.0651 C9H8N+ 1 130.0651 0.12
131.0607 C8H7N2+ 1 131.0604 2.49
131.0729 C9H9N+ 1 131.073 -0.21
132.0685 C8H8N2+ 1 132.0682 2.38
132.0807 C9H10N+ 1 132.0808 -0.41
133.0521 C8H7NO+ 1 133.0522 -1.01
133.0759 C8H9N2+ 1 133.076 -0.6
134.0476 C7H6N2O+ 1 134.0475 0.75
134.0601 C8H8NO+ 1 134.06 0.5
134.0963 C9H12N+ 1 134.0964 -0.82
135.0554 C7H7N2O+ 1 135.0553 0.77
143.0729 C10H9N+ 1 143.073 -0.28
144.0808 C10H10N+ 1 144.0808 -0.05
145.0649 C10H9O+ 1 145.0648 0.43
145.0756 C9H9N2+ 1 145.076 -2.64
145.0885 C10H11N+ 1 145.0886 -0.88
146.0838 C9H10N2+ 1 146.0838 -0.1
146.0962 C10H12N+ 1 146.0964 -1.69
147.0916 C9H11N2+ 1 147.0917 -0.5
148.0757 C9H10NO+ 1 148.0757 -0.13
149.0709 C8H9N2O+ 1 149.0709 -0.09
155.0605 C10H7N2+ 1 155.0604 0.84
157.0522 C10H7NO+ 1 157.0522 -0.16
158.0601 C10H8NO+ 1 158.06 0.53
159.0553 C9H7N2O+ 1 159.0553 -0.01
159.0918 C10H11N2+ 1 159.0917 0.99
160.0994 C10H12N2+ 1 160.0995 -0.52
161.1073 C10H13N2+ 1 161.1073 -0.41
162.0914 C10H12NO+ 1 162.0913 0.12
171.0917 C11H11N2+ 1 171.0917 0.14
172.0756 C11H10NO+ 1 172.0757 -0.61
173.0708 C10H9N2O+ 1 173.0709 -0.84
174.0788 C10H10N2O+ 1 174.0788 -0.03
189.1022 C11H13N2O+ 1 189.1022 -0.24
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
51.0231 8900.5 1
53.0386 90215.2 15
54.0339 14501.6 2
55.0179 121235 20
55.0417 13572.8 2
55.0542 65684.5 11
56.0495 2946786.2 497
57.0447 7882.2 1
58.0651 2587488 436
65.0385 308046.1 51
67.0178 14666.1 2
68.0494 96107.2 16
69.0335 9709.6 1
69.0573 99059.1 16
70.065 88733.7 14
77.0382 63383.4 10
78.0464 10339.4 1
79.0542 77384.7 13
80.0494 11101 1
81.0336 13946.6 2
81.0447 162176.8 27
83.0491 19246.1 3
83.0602 12819.3 2
84.0442 19716.9 3
86.06 33278.2 5
91.0542 448493.6 75
92.0495 123371.1 20
93.0334 57845.8 9
93.0574 38858.2 6
93.0699 29799.7 5
94.0411 16222.5 2
94.0651 77687.1 13
95.0491 277985.6 46
95.0604 194583.8 32
96.0444 120916.1 20
96.0682 883005 148
98.06 326660.4 55
103.0542 183580.8 30
104.0494 2067000.8 348
105.0335 84481.7 14
105.0447 106198.4 17
105.0572 58581.9 9
105.0699 125831.7 21
106.0651 1159420 195
107.0603 17376 2
111.0553 73675.8 12
115.0542 121644.2 20
117.0573 258386.7 43
117.0698 551394.2 93
118.0651 896964.6 151
119.0604 24449.3 4
119.0727 8554.6 1
120.0808 706978.9 119
121.076 13980.8 2
128.0496 15250.1 2
128.0619 18825.3 3
129.0575 48029.9 8
129.0699 28509.8 4
130.0651 1034405.8 174
131.0607 179035 30
131.0729 1374074.5 231
132.0685 116553.1 19
132.0807 590548.4 99
133.0521 169810.9 28
133.0759 159161.7 26
134.0476 16466.4 2
134.0601 17740.1 2
134.0963 168512.1 28
135.0554 44985.8 7
143.0729 66509.1 11
144.0808 1173843.6 198
145.0649 457787.6 77
145.0756 230053.5 38
145.0885 48520.1 8
146.0838 1164313.9 196
146.0962 229459.6 38
147.0916 1678117.4 283
148.0757 92590.9 15
149.0709 125073.9 21
155.0605 24576.2 4
157.0522 155108.2 26
158.0601 55362.5 9
159.0553 34781.4 5
159.0918 54612.3 9
160.0994 59432.2 10
161.1073 698340.9 117
162.0914 23063.4 3
171.0917 20816.7 3
172.0756 224630.7 37
173.0708 48266.6 8
174.0788 818911.4 138
189.1022 5921440 999
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