ACCESSION: MSBNK-LCSB-LU034703
RECORD_TITLE: Phenazone; LC-ESI-QFT; MS2; CE: 45; 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 6347
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6344
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4930572.8125
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: splash10-000i-1900000000-9ebb8d2111890b8c9cf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.05
55.0542 C4H7+ 1 55.0542 0.04
56.0495 C3H6N+ 1 56.0495 -0.03
58.0651 C3H8N+ 1 58.0651 -0.19
65.0385 C5H5+ 1 65.0386 -1.71
68.0494 C4H6N+ 1 68.0495 -1.66
69.0571 C4H7N+ 1 69.0573 -2.23
70.0651 C4H8N+ 1 70.0651 -0.82
77.0387 C6H5+ 1 77.0386 1.3
81.0447 C4H5N2+ 1 81.0447 -0.75
86.0598 C4H8NO+ 1 86.06 -2.35
91.0542 C7H7+ 1 91.0542 -0.51
92.0495 C6H6N+ 1 92.0495 -0.2
93.0574 C6H7N+ 1 93.0573 1.05
94.0652 C6H8N+ 1 94.0651 0.41
95.049 C6H7O+ 1 95.0491 -1.02
95.0602 C5H7N2+ 1 95.0604 -2.1
96.0443 C5H6NO+ 1 96.0444 -0.95
96.0682 C5H8N2+ 1 96.0682 -0.38
98.06 C5H8NO+ 1 98.06 -0.4
103.0542 C8H7+ 1 103.0542 -0.56
104.0494 C7H6N+ 1 104.0495 -0.41
105.0334 C7H5O+ 1 105.0335 -0.53
105.0699 C8H9+ 1 105.0699 0.55
106.0651 C7H8N+ 1 106.0651 -0.04
111.0552 C5H7N2O+ 1 111.0553 -0.44
115.0543 C9H7+ 1 115.0542 0.64
117.0572 C8H7N+ 1 117.0573 -0.84
117.0699 C9H9+ 1 117.0699 -0.22
118.0651 C8H8N+ 1 118.0651 -0.48
120.0808 C8H10N+ 1 120.0808 0.17
129.0699 C10H9+ 1 129.0699 0.55
130.0651 C9H8N+ 1 130.0651 0
131.073 C9H9N+ 1 131.073 0.03
132.0682 C8H8N2+ 1 132.0682 0.19
132.0808 C9H10N+ 1 132.0808 -0.18
133.0521 C8H7NO+ 1 133.0522 -0.55
133.076 C8H9N2+ 1 133.076 -0.48
134.0963 C9H12N+ 1 134.0964 -0.59
135.0551 C7H7N2O+ 1 135.0553 -1.72
144.0808 C10H10N+ 1 144.0808 0.05
145.0648 C10H9O+ 1 145.0648 0.32
145.075 C9H9N2+ 1 145.076 -6.85
145.0885 C10H11N+ 1 145.0886 -0.45
146.0838 C9H10N2+ 1 146.0838 -0.1
146.0963 C10H12N+ 1 146.0964 -1.16
147.0916 C9H11N2+ 1 147.0917 -0.29
148.0757 C9H10NO+ 1 148.0757 0.28
149.0711 C8H9N2O+ 1 149.0709 0.83
157.0523 C10H7NO+ 1 157.0522 0.42
158.0603 C10H8NO+ 1 158.06 1.59
159.0916 C10H11N2+ 1 159.0917 -0.35
160.0993 C10H12N2+ 1 160.0995 -1.38
161.1073 C10H13N2+ 1 161.1073 -0.12
172.0756 C11H10NO+ 1 172.0757 -0.7
174.0788 C10H10N2O+ 1 174.0788 0.32
189.1022 C11H13N2O+ 1 189.1022 -0.24
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
55.0178 9243.6 1
55.0542 11848.3 2
56.0495 299377 63
58.0651 292594 62
65.0385 13284.1 2
68.0494 8699.8 1
69.0571 6820.3 1
70.0651 19175.3 4
77.0387 8334 1
81.0447 7525.5 1
86.0598 7013.6 1
91.0542 59560.5 12
92.0495 5227.4 1
93.0574 4761 1
94.0652 5422.9 1
95.049 8578.3 1
95.0602 10790.5 2
96.0443 25480 5
96.0682 108250.1 23
98.06 28553.8 6
103.0542 12831.8 2
104.0494 187185.7 39
105.0334 8677.9 1
105.0699 16324.2 3
106.0651 71594.6 15
111.0552 17166.8 3
115.0543 4969.6 1
117.0572 22715.8 4
117.0699 37490.9 8
118.0651 113557.5 24
120.0808 106387.2 22
129.0699 5035 1
130.0651 126477.8 26
131.073 227189.3 48
132.0682 8711.9 1
132.0808 94103.2 20
133.0521 20877.2 4
133.076 26582.4 5
134.0963 19127.6 4
135.0551 10005 2
144.0808 202801.6 43
145.0648 66735.5 14
145.075 10713.9 2
145.0885 7896.2 1
146.0838 198272.7 42
146.0963 71809 15
147.0916 286292.7 61
148.0757 36369.4 7
149.0711 18855.7 4
157.0523 13522.7 2
158.0603 15809.7 3
159.0916 7568.9 1
160.0993 10224.1 2
161.1073 260368.7 55
172.0756 59109.6 12
174.0788 152321.9 32
189.1022 4679726.5 999
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