ACCESSION: MSBNK-Athens_Univ-AU266706
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: Ramp 18.6-27.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2667
CH$NAME: 4-Formyl-antipyrine
CH$NAME: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
CH$NAME: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2
CH$EXACT_MASS: 216.0898776
CH$SMILES: CN1N(C(=O)C(C=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
950-81-2
CH$LINK: PUBCHEM
CID:70371
CH$LINK: INCHIKEY
QFYZFYDOEJZMDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
63552
CH$LINK: COMPTOX
DTXSID10241720
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.6-27.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.964 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 217.0974
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-2590000000-5384aa6c3bba7807960b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0539 C4H7+ 1 55.0542 -6.21
56.0492 C3H6N+ 1 56.0495 -5.44
58.0649 C3H8N+ 1 58.0651 -3.62
65.0383 C5H5+ 1 65.0386 -4.99
67.0174 C4H3O+ 1 67.0178 -5.84
69.0332 C4H5O+ 1 69.0335 -4.39
70.0644 C4H8N+ 1 70.0651 -10.07
77.0384 C6H5+ 1 77.0386 -2.07
79.054 C6H7+ 1 79.0542 -2.3
83.049 C5H7O+ 1 83.0491 -1.21
84.0563 C5H8O+ 1 84.057 -8.35
86.06 C4H8NO+ 1 86.06 -0.75
91.0545 C7H7+ 1 91.0542 2.74
92.0498 C6H6N+ 1 92.0495 3.81
95.0494 C6H7O+ 1 95.0491 2.99
96.0447 C5H6NO+ 1 96.0444 3.36
96.0687 C5H8N2+ 1 96.0682 4.83
98.0605 C5H8NO+ 1 98.06 4.96
104.05 C7H6N+ 1 104.0495 5.14
105.0342 C7H5O+ 1 105.0335 6.82
105.0447 C6H5N2+ 1 105.0447 -0.32
106.0661 C7H8N+ 1 106.0651 8.91
107.0621 C6H7N2+ 1 107.0604 16.25
111.0454 C6H7O2+ 1 111.0441 12.22
112.0486 C5[13]CH7O2+ 1 112.048 5.97
117.0701 C9H9+ 1 117.0699 1.66
118.0655 C8H8N+ 1 118.0651 2.97
120.081 C8H10N+ 1 120.0808 1.61
129.0558 C9H7N+ 1 129.0573 -11.63
130.0647 C9H8N+ 1 130.0651 -3.54
131.072 C9H9N+ 1 131.073 -7.08
132.0681 C8H8N2+ 1 132.0682 -1.1
132.0791 C9H10N+ 1 132.0808 -12.94
142.0647 C10H8N+ 1 142.0651 -2.71
144.0805 C10H10N+ 1 144.0808 -1.8
145.0755 C9H9N2+ 1 145.076 -3.41
146.0834 C9H10N2+ 1 146.0838 -3.36
147.0912 C9H11N2+ 1 147.0917 -3.08
148.0944 C8[13]CH11N2+ 1 148.0956 -7.71
149.0698 C8H9N2O+ 1 149.0709 -7.95
158.0591 C10H8NO+ 1 158.06 -6.18
159.0906 C10H11N2+ 1 159.0917 -6.73
160.0981 C10H12N2+ 1 160.0995 -8.52
161.106 C10H13N2+ 1 161.1073 -8.45
172.0623 C10H8N2O+ 1 172.0631 -4.6
172.0738 C11H10NO+ 1 172.0757 -11.18
174.0777 C10H10N2O+ 1 174.0788 -6.21
185.07 C11H9N2O+ 1 185.0709 -4.89
186.0537 C11H8NO2+ 1 186.055 -6.55
187.086 C11H11N2O+ 1 187.0866 -2.93
188.0929 C11H12N2O+ 1 188.0944 -7.81
189.1018 C11H13N2O+ 1 189.1022 -2.56
199.0857 C12H11N2O+ 1 199.0866 -4.56
200.0573 C11H8N2O2+ 1 200.058 -3.66
202.073 C11H10N2O2+ 1 202.0737 -3.28
215.0811 C12H11N2O2+ 1 215.0815 -1.96
216.0843 C11[13]CH11N2O2+ 1 216.0854 -5.32
217.0974 C12H13N2O2+ 1 217.0972 1.05
218.1004 C11[13]CH13N2O2+ 1 218.1011 -3.12
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0539 34400 37
56.0492 82944 90
58.0649 25228 27
65.0383 8012 8
67.0174 4924 5
69.0332 6408 6
70.0644 5016 5
77.0384 9016 9
79.054 4876 5
83.049 68952 75
84.0563 13184 14
86.06 19424 21
91.0545 8848 9
92.0498 12884 14
95.0494 10052 10
96.0447 5536 6
96.0687 8072 8
98.0605 44972 49
104.05 18660 20
105.0342 6576 7
105.0447 8504 9
106.0661 155124 169
107.0621 14168 15
111.0454 191184 208
112.0486 9404 10
117.0701 6492 7
118.0655 19720 21
120.081 6500 7
129.0558 8824 9
130.0647 24656 26
131.072 19924 21
132.0681 11280 12
132.0791 6256 6
142.0647 4872 5
144.0805 15860 17
145.0755 7172 7
146.0834 9924 10
147.0912 56932 62
148.0944 4820 5
149.0698 7340 8
158.0591 7364 8
159.0906 22144 24
160.0981 6900 7
161.106 5592 6
172.0623 5476 5
172.0738 4984 5
174.0777 15172 16
185.07 9500 10
186.0537 5100 5
187.086 11984 13
188.0929 5432 5
189.1018 41088 44
199.0857 12188 13
200.0573 26772 29
202.073 12072 13
215.0811 84228 91
216.0843 10576 11
217.0974 916488 999
218.1004 173312 188
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