ACCESSION: MSBNK-UFZ-WANA000325AF82PH
RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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-4900000000-5826dc706b0d0f65bd6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.33
55.0415 C3H5N+ 1 55.0417 -3.08
55.0541 C4H7+ 1 55.0542 -2.02
56.0493 C3H6N+ 1 56.0495 -3.05
58.065 C3H8N+ 1 58.0651 -2.67
65.0385 C5H5+ 1 65.0386 -1.39
68.0494 C4H6N+ 1 68.0495 -1.1
69.0573 C4H7N+ 1 69.0573 -0.26
70.0651 C4H8N+ 1 70.0651 -0.75
77.0386 C6H5+ 1 77.0386 0.38
79.0543 C6H7+ 1 79.0542 0.61
81.0448 C4H5N2+ 1 81.0447 0.7
83.0604 C4H7N2+ 1 83.0604 0.06
86.0603 C4H8NO+ 1 86.06 2.7
91.0544 C7H7+ 1 91.0542 1.36
92.0496 C6H6N+ 1 92.0495 1.28
93.0336 C6H5O+ 1 93.0335 0.75
93.0574 C6H7N+ 1 93.0573 1.02
93.07 C7H9+ 1 93.0699 1.23
94.0653 C6H8N+ 1 94.0651 1.56
95.0493 C6H7O+ 1 95.0491 1.2
95.0605 C5H7N2+ 1 95.0604 1.41
96.0445 C5H6NO+ 1 96.0444 1.2
96.0683 C5H8N2+ 1 96.0682 1.14
98.0602 C5H8NO+ 1 98.06 1.24
103.0544 C8H7+ 1 103.0542 1.33
104.0496 C7H6N+ 1 104.0495 1.34
105.0337 C7H5O+ 1 105.0335 1.75
105.0449 C6H5N2+ 1 105.0447 1.21
105.0574 C7H7N+ 1 105.0573 1.4
105.07 C8H9+ 1 105.0699 1.44
106.0652 C7H8N+ 1 106.0651 1.02
107.0605 C6H7N2+ 1 107.0604 1.39
111.0555 C5H7N2O+ 1 111.0553 1.97
115.0543 C9H7+ 1 115.0542 0.99
117.0574 C8H7N+ 1 117.0573 1.26
117.07 C9H9+ 1 117.0699 1.11
118.0652 C8H8N+ 1 118.0651 0.93
119.0604 C7H7N2+ 1 119.0604 0.23
119.0731 C8H9N+ 1 119.073 1.1
120.0809 C8H10N+ 1 120.0808 1.09
121.0763 C7H9N2+ 1 121.076 2.37
128.0497 C9H6N+ 1 128.0495 1.84
129.0575 C9H7N+ 1 129.0573 1.59
130.0653 C9H8N+ 1 130.0651 1.35
131.0605 C8H7N2+ 1 131.0604 1.01
131.0731 C9H9N+ 1 131.073 0.99
132.0446 C8H6NO+ 1 132.0444 1.86
132.0683 C8H8N2+ 1 132.0682 1.12
132.0809 C9H10N+ 1 132.0808 0.87
133.0524 C8H7NO+ 1 133.0522 1.05
133.0761 C8H9N2+ 1 133.076 0.43
134.0476 C7H6N2O+ 1 134.0475 1.3
134.0965 C9H12N+ 1 134.0964 0.53
135.0557 C7H7N2O+ 1 135.0553 3.32
143.0731 C10H9N+ 1 143.073 0.97
144.081 C10H10N+ 1 144.0808 1.49
145.065 C10H9O+ 1 145.0648 1.52
145.0762 C9H9N2+ 1 145.076 1.29
146.084 C9H10N2+ 1 146.0838 1.28
146.0966 C10H12N+ 1 146.0964 1.47
147.0918 C9H11N2+ 1 147.0917 1.17
148.0753 C9H10NO+ 1 148.0757 -2.31
149.0712 C8H9N2O+ 1 149.0709 1.61
155.0604 C10H7N2+ 1 155.0604 0.45
157.0524 C10H7NO+ 1 157.0522 0.95
158.0602 C10H8NO+ 1 158.06 1.04
159.0555 C9H7N2O+ 1 159.0553 1.62
159.092 C10H11N2+ 1 159.0917 2.05
160.1001 C10H12N2+ 1 160.0995 3.56
161.1076 C10H13N2+ 1 161.1073 1.45
172.0757 C11H10NO+ 1 172.0757 0.01
173.0711 C10H9N2O+ 1 173.0709 1.18
174.079 C10H10N2O+ 1 174.0788 1.35
189.1025 C11H13N2O+ 1 189.1022 1.28
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0177 12852.6 26
55.0415 3475.8 7
55.0541 2575.8 5
56.0493 476231.4 999
58.065 272040.4 570
65.0385 88117.2 184
68.0494 13707.8 28
69.0573 18077.9 37
70.0651 7757.5 16
77.0386 194192.8 407
79.0543 32987.5 69
81.0448 42225 88
83.0604 3155.8 6
86.0603 4649.6 9
91.0544 90493.8 189
92.0496 32565.5 68
93.0336 13627.9 28
93.0574 12569.2 26
93.07 4732.2 9
94.0653 23055.2 48
95.0493 40657.5 85
95.0605 52783 110
96.0445 11188.6 23
96.0683 112496.3 235
98.0602 96445.6 202
103.0544 62648.8 131
104.0496 389150.3 816
105.0337 17677.5 37
105.0449 94583.5 198
105.0574 27376 57
105.07 20628.3 43
106.0652 391441 821
107.0605 4823.7 10
111.0555 4099.9 8
115.0543 51707.3 108
117.0574 63264.9 132
117.07 135029.2 283
118.0652 140998.5 295
119.0604 3338.3 7
119.0731 7057.8 14
120.0809 99050.5 207
121.0763 5032.5 10
128.0497 8413.5 17
129.0575 38426.8 80
130.0653 181972.9 381
131.0605 66554 139
131.0731 134740.2 282
132.0446 6052 12
132.0683 52340.1 109
132.0809 55533.7 116
133.0524 32410.3 67
133.0761 15903.8 33
134.0476 7523.3 15
134.0965 19764.1 41
135.0557 2786.8 5
143.0731 15475.5 32
144.081 102967.6 215
145.065 31160.2 65
145.0762 77139.9 161
146.084 101073.8 212
146.0966 14487.4 30
147.0918 204985.6 430
148.0753 4661.2 9
149.0712 16364.7 34
155.0604 7038 14
157.0524 21037 44
158.0602 4482.5 9
159.0555 16091.4 33
159.092 5967.7 12
160.1001 5462.4 11
161.1076 33198.6 69
172.0757 13063 27
173.0711 19220.3 40
174.079 70854.5 148
189.1025 138343.8 290
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