ACCESSION: MSBNK-Athens_Univ-AU266704
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 4.010 min
AC$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 217.0972
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$SPLASH: splash10-001i-0910000000-f8fd5a9ee23650a953d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.59
116.0566 C4H8N2O2+ 1 116.058 -11.93
117.0569 C8H7N+ 1 117.0573 -3.05
117.0691 C9H9+ 1 117.0699 -6.25
118.064 C8H8N+ 1 118.0651 -9.47
119.0356 C7H5NO+ 1 119.0366 -8.01
119.0597 C7H7N2+ 1 119.0604 -5.57
119.0851 C9H11+ 1 119.0855 -3.57
120.0431 C7H6NO+ 1 120.0444 -10.6
120.0803 C8H10N+ 1 120.0808 -3.67
121.0772 C7H9N2+ 1 121.076 9.72
123.0553 C6H7N2O+ 1 123.0553 -0.2
124.0381 C6H6NO2+ 1 124.0393 -10.04
127.053 C10H7+ 2 127.0542 -9.95
128.0489 C9H6N+ 1 128.0495 -4.81
128.0602 C10H8+ 2 128.0621 -14.54
129.0561 C9H7N+ 1 129.0573 -8.97
130.0644 C9H8N+ 1 130.0651 -5.22
131.0603 C8H7N2+ 1 131.0604 -0.93
131.0709 C9H9N+ 1 131.073 -15.87
132.044 C8H6NO+ 1 132.0444 -2.66
132.0673 C8H8N2+ 1 132.0682 -7.18
133.0513 C8H7NO+ 1 133.0522 -7.05
133.0743 C8H9N2+ 1 133.076 -12.93
134.046 C7H6N2O+ 1 134.0475 -10.73
134.0785 C7[13]CH9N2+ 1 134.0799 -10.49
134.0952 C9H12N+ 1 134.0964 -9.03
135.0545 C7H7N2O+ 1 135.0553 -5.61
139.0498 C6H7N2O2+ 1 139.0502 -3.13
140.0484 C10H6N+ 1 140.0495 -7.47
141.0649 C6H9N2O2+ 1 141.0659 -6.73
142.064 C10H8N+ 1 142.0651 -8.15
143.0608 C9H7N2+ 1 143.0604 3.02
143.071 C10H9N+ 1 143.073 -13.78
144.0435 C9H6NO+ 1 144.0444 -6.24
144.0674 C9H8N2+ 1 144.0682 -5.76
144.0794 C10H10N+ 1 144.0808 -9.41
145.0504 C9H7NO+ 1 145.0522 -12.7
145.075 C9H9N2+ 1 145.076 -6.88
146.0211 C8H4NO2+ 1 146.0237 -17.76
146.0589 C9H8NO+ 1 146.06 -8.13
146.0818 C9H10N2+ 1 146.0838 -14.22
147.0549 C8H7N2O+ 1 147.0553 -2.88
147.0904 C9H11N2+ 1 147.0917 -8.61
148.0644 C8H8N2O+ 1 148.0631 8.54
148.0744 C9H10NO+ 1 148.0757 -8.82
148.0946 C8[13]CH11N2+ 1 148.0956 -6.48
149.07 C8H9N2O+ 1 149.0709 -6.25
150.0708 C9H10O2+ 1 150.0675 21.51
154.0636 C11H8N+ 1 154.0651 -9.76
155.0595 C10H7N2+ 1 155.0604 -5.75
156.044 C10H6NO+ 1 156.0444 -2.68
156.0666 C10H8N2+ 1 156.0682 -10.31
157.0395 C9H5N2O+ 1 157.0396 -1.08
157.0517 C10H7NO+ 1 157.0522 -3.25
157.0746 C10H9N2+ 1 157.076 -8.97
158.0588 C10H8NO+ 1 158.06 -7.56
158.084 C10H10N2+ 1 158.0838 0.7
159.0544 C9H7N2O+ 1 159.0553 -5.45
159.0907 C10H11N2+ 1 159.0917 -5.9
160.0386 C9H6NO2+ 1 160.0393 -4.23
160.0561 C8[13]CH7N2O+ 1 160.0592 -19.17
160.0751 C10H10NO+ 1 160.0757 -3.54
161.0345 C8H5N2O2+ 1 161.0346 -0.64
161.0745 C9H9N2O+ 1 161.0709 21.93
161.1057 C10H13N2+ 1 161.1073 -9.92
162.0539 C9H8NO2+ 1 162.055 -6.55
168.0435 C11H6NO+ 1 168.0444 -5.28
169.0736 C11H9N2+ 1 169.076 -14.39
170.0606 C11H8NO+ 1 170.06 3.02
170.0816 C11H10N2+ 1 170.0838 -13.18
171.0543 C10H7N2O+ 1 171.0553 -5.87
171.09 C11H11N2+ 1 171.0917 -10.04
172.0611 C10H8N2O+ 1 172.0631 -11.63
173.0697 C10H9N2O+ 1 173.0709 -7.28
174.0779 C10H10N2O+ 1 174.0788 -5.08
175.049 C9H7N2O2+ 1 175.0502 -6.86
175.0809 C9[13]CH10N2O+ 1 175.0827 -10.03
184.0615 C11H8N2O+ 1 184.0631 -8.69
185.0325 C10H5N2O2+ 1 185.0346 -11.04
185.07 C11H9N2O+ 1 185.0709 -5.32
186.0537 C11H8NO2+ 1 186.055 -6.94
186.0735 C10[13]CH9N2O+ 1 186.0748 -7.46
187.0512 C10H7N2O2+ 1 187.0502 5.38
187.0854 C11H11N2O+ 1 187.0866 -6.41
188.0911 C11H12N2O+ 1 188.0944 -17.82
189.1005 C11H13N2O+ 1 189.1022 -9.44
197.0678 C12H9N2O+ 1 197.0709 -15.74
198.0781 C12H10N2O+ 1 198.0788 -3.28
199.0496 C11H7N2O2+ 1 199.0502 -3.2
199.0854 C12H11N2O+ 1 199.0866 -6.11
200.0571 C11H8N2O2+ 1 200.058 -4.81
200.0906 C11[13]CH11N2O+ 1 200.0905 0.75
201.063 C10[13]CH8N2O2+ 1 201.0619 5.11
202.0725 C11H10N2O2+ 1 202.0737 -5.72
213.0662 C12H9N2O2+ 1 213.0659 1.54
214.0706 C12H10N2O2+ 1 214.0737 -14.26
215.0807 C12H11N2O2+ 1 215.0815 -3.86
216.0856 C11[13]CH11N2O2+ 1 216.0854 1.1
217.0963 C12H13N2O2+ 1 217.0972 -4
218.1006 C11[13]CH13N2O2+ 1 218.1011 -2.21
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
115.0538 8076 192
116.0566 1436 34
117.0569 6956 166
117.0691 5176 123
118.064 7880 188
119.0356 424 10
119.0597 3936 93
119.0851 560 13
120.0431 1464 34
120.0803 2096 50
121.0772 552 13
123.0553 880 21
124.0381 352 8
127.053 688 16
128.0489 7048 168
128.0602 2212 52
129.0561 8924 213
130.0644 41832 999
131.0603 16040 383
131.0709 9816 234
132.044 2596 61
132.0673 15536 371
133.0513 3052 72
133.0743 3308 78
134.046 3944 94
134.0785 448 10
134.0952 780 18
135.0545 1648 39
139.0498 2184 52
140.0484 2896 69
141.0649 2912 69
142.064 4860 116
143.0608 2840 67
143.071 6112 145
144.0435 2032 48
144.0674 3596 85
144.0794 15820 377
145.0504 1232 29
145.075 22336 533
146.0211 368 8
146.0589 3968 94
146.0818 6700 160
147.0549 1880 44
147.0904 15136 361
148.0644 588 14
148.0744 496 11
148.0946 2072 49
149.07 2912 69
150.0708 564 13
154.0636 564 13
155.0595 3436 82
156.044 808 19
156.0666 3452 82
157.0395 1636 39
157.0517 3468 82
157.0746 1664 39
158.0588 4944 118
158.084 488 11
159.0544 5696 136
159.0907 13636 325
160.0386 812 19
160.0561 808 19
160.0751 2496 59
161.0345 2720 64
161.0745 364 8
161.1057 772 18
162.0539 588 14
168.0435 340 8
169.0736 1760 42
170.0606 720 17
170.0816 576 13
171.0543 9416 224
171.09 1176 28
172.0611 8900 212
173.0697 8428 201
174.0779 6784 162
175.049 392 9
175.0809 752 17
184.0615 1912 45
185.0325 2484 59
185.07 24320 580
186.0537 1348 32
186.0735 3128 74
187.0512 736 17
187.0854 4508 107
188.0911 1080 25
189.1005 2640 63
197.0678 384 9
198.0781 436 10
199.0496 996 23
199.0854 7376 176
200.0571 22056 526
200.0906 1116 26
201.063 4052 96
202.0725 1928 46
213.0662 944 22
214.0706 584 13
215.0807 6384 152
216.0856 836 19
217.0963 8144 194
218.1006 1252 29
//
