ACCESSION: MSBNK-Athens_Univ-AU266703
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 4.009 min
AC$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 217.0973
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$SPLASH: splash10-014i-0960000000-ffc27af66e742ba1cea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0427 C6H7O2+ 1 111.0441 -12.24
115.0537 C9H7+ 1 115.0542 -4.23
117.0566 C8H7N+ 1 117.0573 -5.96
117.0691 C9H9+ 1 117.0699 -7.02
118.0645 C8H8N+ 1 118.0651 -4.92
119.0596 C7H7N2+ 1 119.0604 -6.13
119.084 C9H11+ 2 119.0855 -12.59
120.0432 C7H6NO+ 1 120.0444 -10.11
120.0801 C8H10N+ 1 120.0808 -5.52
121.075 C7H9N2+ 1 121.076 -8.06
128.0485 C9H6N+ 1 128.0495 -7.53
129.0563 C9H7N+ 1 129.0573 -8.07
130.0641 C9H8N+ 1 130.0651 -7.76
131.0597 C8H7N2+ 1 131.0604 -5.31
131.0713 C9H9N+ 1 131.073 -12.29
132.0432 C8H6NO+ 1 132.0444 -8.77
132.0676 C8H8N2+ 1 132.0682 -4.83
133.051 C8H7NO+ 1 133.0522 -9.48
133.0741 C8H9N2+ 1 133.076 -14.81
134.0463 C7H6N2O+ 1 134.0475 -8.54
134.095 C9H12N+ 1 134.0964 -10.39
135.0541 C7H7N2O+ 1 135.0553 -9
139.0492 C6H7N2O2+ 1 139.0502 -7.55
140.0501 C10H6N+ 1 140.0495 4.41
141.0648 C6H9N2O2+ 1 141.0659 -7.43
142.0638 C10H8N+ 1 142.0651 -9.3
143.0709 C10H9N+ 1 143.073 -14.53
144.0429 C9H6NO+ 1 144.0444 -10.02
144.0796 C10H10N+ 1 144.0808 -8.3
145.0746 C9H9N2+ 1 145.076 -9.56
146.0588 C9H8NO+ 1 146.06 -8.57
146.0825 C9H10N2+ 1 146.0838 -8.99
147.0905 C9H11N2+ 1 147.0917 -7.95
148.0735 C9H10NO+ 1 148.0757 -14.6
148.0938 C8[13]CH11N2+ 1 148.0956 -12.13
149.0696 C8H9N2O+ 1 149.0709 -8.67
155.0588 C10H7N2+ 1 155.0604 -10.33
156.0669 C10H8N2+ 1 156.0682 -8.41
157.0513 C10H7NO+ 1 157.0522 -5.57
158.0585 C10H8NO+ 1 158.06 -9.96
159.0545 C9H7N2O+ 1 159.0553 -4.75
159.0904 C10H11N2+ 1 159.0917 -7.73
160.0377 C9H6NO2+ 1 160.0393 -10.14
160.0739 C10H10NO+ 1 160.0757 -10.93
160.097 C10H12N2+ 1 160.0995 -15.76
161.034 C8H5N2O2+ 1 161.0346 -3.58
161.1052 C10H13N2+ 1 161.1073 -13.48
162.0535 C9H8NO2+ 1 162.055 -9.21
169.0751 C11H9N2+ 1 169.076 -5.26
170.0592 C11H8NO+ 1 170.06 -5.07
171.0541 C10H7N2O+ 1 171.0553 -6.91
171.0903 C11H11N2+ 1 171.0917 -7.79
172.0621 C10H8N2O+ 1 172.0631 -5.64
173.07 C10H9N2O+ 1 173.0709 -5.45
174.0775 C10H10N2O+ 1 174.0788 -7.28
175.0816 C9[13]CH10N2O+ 1 175.0827 -6.28
184.061 C11H8N2O+ 1 184.0631 -11.58
185.0694 C11H9N2O+ 1 185.0709 -8.17
186.0538 C11H8NO2+ 1 186.055 -6.01
186.0732 C10[13]CH9N2O+ 1 186.0748 -8.73
187.0856 C11H11N2O+ 1 187.0866 -5.11
188.092 C11H12N2O+ 1 188.0944 -12.89
189.101 C11H13N2O+ 1 189.1022 -6.37
190.1047 C10[13]CH13N2O+ 1 190.1061 -7.66
197.07 C12H9N2O+ 1 197.0709 -4.66
199.0852 C12H11N2O+ 1 199.0866 -6.8
200.0569 C11H8N2O2+ 1 200.058 -5.66
200.0902 C11[13]CH11N2O+ 1 200.0905 -1.56
201.0615 C10[13]CH8N2O2+ 1 201.0619 -2.33
202.0721 C11H10N2O2+ 1 202.0737 -7.64
203.0745 C10[13]CH10N2O2+ 1 203.0776 -14.97
213.0643 C12H9N2O2+ 1 213.0659 -7.14
215.0807 C12H11N2O2+ 1 215.0815 -3.84
216.084 C11[13]CH11N2O2+ 1 216.0854 -6.38
217.0965 C12H13N2O2+ 1 217.0972 -3.2
218.0993 C11[13]CH13N2O2+ 1 218.1011 -7.88
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
111.0427 2228 7
115.0537 7752 26
117.0566 6604 22
117.0691 7040 24
118.0645 11640 39
119.0596 2660 9
119.084 1520 5
120.0432 3180 10
120.0801 6392 21
121.075 1628 5
128.0485 2972 10
129.0563 5696 19
130.0641 52340 179
131.0597 10224 35
131.0713 27200 93
132.0432 2424 8
132.0676 21804 74
133.051 4964 17
133.0741 5416 18
134.0463 5016 17
134.095 1828 6
135.0541 3584 12
139.0492 4348 14
140.0501 1864 6
141.0648 3144 10
142.0638 11272 38
143.0709 6992 23
144.0429 1932 6
144.0796 28444 97
145.0746 22176 76
146.0588 4828 16
146.0825 17220 59
147.0905 82284 282
148.0735 2668 9
148.0938 8816 30
149.0696 13232 45
155.0588 1832 6
156.0669 4036 13
157.0513 7560 25
158.0585 12748 43
159.0545 9780 33
159.0904 37072 127
160.0377 1684 5
160.0739 4768 16
160.097 11072 37
161.034 1540 5
161.1052 6916 23
162.0535 1876 6
169.0751 2904 9
170.0592 2104 7
171.0541 6596 22
171.0903 4248 14
172.0621 16192 55
173.07 10588 36
174.0775 26228 89
175.0816 3396 11
184.061 1724 5
185.0694 28224 96
186.0538 7252 24
186.0732 3856 13
187.0856 17984 61
188.092 6976 23
189.101 26604 91
190.1047 3652 12
197.07 1964 6
199.0852 18736 64
200.0569 59196 202
200.0902 3104 10
201.0615 10760 36
202.0721 15140 51
203.0745 2176 7
213.0643 2236 7
215.0807 81260 278
216.084 10724 36
217.0965 291400 999
218.0993 40256 138
//
