ACCESSION: MSBNK-LCSB-LU034706
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 90; 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 6322
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6320
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 31210478.53125
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-9700000000-64b4d513a7ad277c19cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.11
53.0022 C3HO+ 1 53.0022 -0.1
53.0386 C4H5+ 1 53.0386 0.53
54.0338 C3H4N+ 1 54.0338 0.16
55.0179 C3H3O+ 1 55.0178 0.26
55.0417 C3H5N+ 1 55.0417 0.86
55.0543 C4H7+ 1 55.0542 1.22
56.0495 C3H6N+ 1 56.0495 0.31
58.0651 C3H8N+ 1 58.0651 0.01
65.0386 C5H5+ 1 65.0386 -0.3
67.0178 C4H3O+ 1 67.0178 0.05
68.0494 C4H6N+ 1 68.0495 -0.65
69.0573 C4H7N+ 1 69.0573 -0.35
70.0651 C4H8N+ 1 70.0651 -0.93
77.0385 C6H5+ 1 77.0386 -0.88
78.0464 C6H6+ 1 78.0464 0.07
79.0542 C6H7+ 1 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -0.73
81.0334 C5H5O+ 1 81.0335 -1.09
81.0447 C4H5N2+ 1 81.0447 0.1
82.0288 C4H4NO+ 1 82.0287 0.89
83.0604 C4H7N2+ 1 83.0604 0.77
84.0445 C4H6NO+ 1 84.0444 1.8
86.0601 C4H8NO+ 1 86.06 1.11
91.0543 C7H7+ 1 91.0542 0.33
92.0495 C6H6N+ 1 92.0495 -0.2
93.0336 C6H5O+ 1 93.0335 1.03
93.0574 C6H7N+ 1 93.0573 0.56
93.07 C7H9+ 1 93.0699 1.19
94.0414 C6H6O+ 1 94.0413 0.47
94.0652 C6H8N+ 1 94.0651 0.49
95.0492 C6H7O+ 1 95.0491 0.26
95.0603 C5H7N2+ 1 95.0604 -0.33
96.0444 C5H6NO+ 1 96.0444 0.48
96.0682 C5H8N2+ 1 96.0682 -0.14
98.06 C5H8NO+ 1 98.06 0.06
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.11
104.0495 C7H6N+ 1 104.0495 0.02
105.0336 C7H5O+ 1 105.0335 1.28
105.0448 C6H5N2+ 1 105.0447 0.38
105.0573 C7H7N+ 1 105.0573 0.06
105.0699 C8H9+ 1 105.0699 0.26
106.0651 C7H8N+ 1 106.0651 0.03
107.0605 C6H7N2+ 1 107.0604 1.02
107.073 C7H9N+ 1 107.073 0.57
111.055 C5H7N2O+ 1 111.0553 -2.84
113.0712 C5H9N2O+ 1 113.0709 1.87
115.0542 C9H7+ 1 115.0542 0.17
116.0496 C8H6N+ 1 116.0495 1.02
116.0621 C9H8+ 1 116.0621 0.67
117.0573 C8H7N+ 1 117.0573 0.2
117.0698 C9H9+ 1 117.0699 -0.28
118.0651 C8H8N+ 1 118.0651 -0.35
119.0603 C7H7N2+ 1 119.0604 -0.42
119.0732 C8H9N+ 1 119.073 1.8
120.0446 C7H6NO+ 1 120.0444 1.7
120.0808 C8H10N+ 1 120.0808 0.11
121.0759 C7H9N2+ 1 121.076 -1.35
128.0494 C9H6N+ 1 128.0495 -0.4
128.0621 C10H8+ 1 128.0621 0.53
129.0573 C9H7N+ 1 129.0573 0.34
129.0699 C10H9+ 1 129.0699 0.55
130.0652 C9H8N+ 1 130.0651 0.36
131.0605 C8H7N2+ 1 131.0604 0.63
131.0729 C9H9N+ 1 131.073 -0.32
132.0444 C8H6NO+ 1 132.0444 0.23
132.0682 C8H8N2+ 1 132.0682 0.19
132.0806 C9H10N+ 1 132.0808 -1.1
133.0521 C8H7NO+ 1 133.0522 -0.9
133.076 C8H9N2+ 1 133.076 -0.14
134.0474 C7H6N2O+ 1 134.0475 -0.16
134.0964 C9H12N+ 1 134.0964 -0.36
135.0552 C7H7N2O+ 1 135.0553 -0.93
142.065 C10H8N+ 1 142.0651 -1.16
143.073 C10H9N+ 1 143.073 0.36
144.0808 C10H10N+ 1 144.0808 -0.05
145.0657 C10H9O+ 1 145.0648 6.53
145.076 C9H9N2+ 1 145.076 -0.01
146.0601 C9H8NO+ 1 146.06 0.46
146.0839 C9H10N2+ 1 146.0838 0
146.0964 C10H12N+ 1 146.0964 -0.33
147.0917 C9H11N2+ 1 147.0917 0.02
148.0756 C9H10NO+ 1 148.0757 -0.54
149.0707 C8H9N2O+ 1 149.0709 -1.52
155.0602 C10H7N2+ 1 155.0604 -1.23
157.0523 C10H7NO+ 1 157.0522 0.81
158.0603 C10H8NO+ 1 158.06 1.4
159.0556 C9H7N2O+ 1 159.0553 1.91
159.0918 C10H11N2+ 1 159.0917 0.61
160.0999 C10H12N2+ 1 160.0995 2.24
161.1072 C10H13N2+ 1 161.1073 -0.97
172.0758 C11H10NO+ 1 172.0757 0.36
173.071 C10H9N2O+ 1 173.0709 0.4
174.0787 C10H10N2O+ 1 174.0788 -0.64
189.1022 C11H13N2O+ 1 189.1022 -0.16
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
51.0229 8810.3 1
53.0022 38228 7
53.0386 511258.5 99
54.0338 61548 12
55.0179 148031.4 28
55.0417 40148.4 7
55.0543 24640.2 4
56.0495 5109688 999
58.0651 1657480.9 324
65.0386 826012.5 161
67.0178 24431.3 4
68.0494 97121 18
69.0573 168087.9 32
70.0651 30445.5 5
77.0385 218417.8 42
78.0464 96465.2 18
79.0542 427323.4 83
80.0494 45143.6 8
81.0334 49986.1 9
81.0447 327689.3 64
82.0288 15901.6 3
83.0604 14342.3 2
84.0445 7196.5 1
86.0601 15006.6 2
91.0543 576953 112
92.0495 150166.4 29
93.0336 22043.8 4
93.0574 94215.2 18
93.07 23555.9 4
94.0414 31704.2 6
94.0652 119207.1 23
95.0492 1465373.2 286
95.0603 327475.7 64
96.0444 32465.6 6
96.0682 290079.8 56
98.06 278304.6 54
102.0464 55883.3 10
103.0542 385870.9 75
104.0495 1473930.6 288
105.0336 59924.9 11
105.0448 585540.8 114
105.0573 81388.8 15
105.0699 86940.3 16
106.0651 1667965.8 326
107.0605 39669.5 7
107.073 8925.3 1
111.055 9335 1
113.0712 19405.5 3
115.0542 516365.3 100
116.0496 16457.1 3
116.0621 29017.9 5
117.0573 352221 68
117.0698 472728 92
118.0651 537437.8 105
119.0603 28539 5
119.0732 37716 7
120.0446 17561.2 3
120.0808 266178.6 52
121.0759 11114.4 2
128.0494 55434.9 10
128.0621 21737.9 4
129.0573 196036.5 38
129.0699 9865 1
130.0652 912978.1 178
131.0605 460545.5 90
131.0729 408318 79
132.0444 31752 6
132.0682 330372.1 64
132.0806 136559.4 26
133.0521 119563.3 23
133.076 35772.1 6
134.0474 26600.8 5
134.0964 39755.9 7
135.0552 7350.2 1
142.065 10590.6 2
143.073 91313.7 17
144.0808 307968.8 60
145.0657 75608.4 14
145.076 400704.4 78
146.0601 50494.1 9
146.0839 247765.6 48
146.0964 26339.1 5
147.0917 465835.3 91
148.0756 6332.7 1
149.0707 30519.5 5
155.0602 31689.9 6
157.0523 51802.7 10
158.0603 7152.1 1
159.0556 40218.2 7
159.0918 34641.1 6
160.0999 11928.6 2
161.1072 28788.1 5
172.0758 24625.6 4
173.071 74497.7 14
174.0787 111628.8 21
189.1022 89346.5 17
//
