ACCESSION: MSBNK-Athens_Univ-AU266705
RECORD_TITLE: 4-Formyl-antipyrine; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 4.008 min
AC$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 217.0971
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$SPLASH: splash10-001i-0900000000-3dd8fce5fad8b38ec282
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -6.87
116.0487 C8H6N+ 1 116.0495 -6.88
117.0566 C8H7N+ 1 117.0573 -6.21
117.0692 C9H9+ 1 117.0699 -6.06
118.0644 C8H8N+ 1 118.0651 -5.87
119.0603 C7H7N2+ 1 119.0604 -0.33
123.0549 C6H7N2O+ 1 123.0553 -3.36
126.0449 C10H6+ 2 126.0464 -12.03
127.0545 C10H7+ 1 127.0542 2.3
128.0484 C9H6N+ 1 128.0495 -8.58
128.0617 C10H8+ 1 128.0621 -2.84
129.0566 C9H7N+ 1 129.0573 -5.51
130.064 C9H8N+ 1 130.0651 -8.67
131.0597 C8H7N2+ 1 131.0604 -5.34
132.043 C8H6NO+ 1 132.0444 -10.69
132.0666 C8H8N2+ 1 132.0682 -12.09
133.0372 C7H5N2O+ 1 133.0396 -18.04
133.051 C8H7NO+ 1 133.0522 -9.41
133.0742 C8H9N2+ 1 133.076 -13.5
134.046 C7H6N2O+ 1 134.0475 -11.11
134.0948 C9H12N+ 1 134.0964 -11.76
135.0531 C7H7N2O+ 1 135.0553 -16.36
139.0495 C6H7N2O2+ 1 139.0502 -5.12
140.0488 C10H6N+ 1 140.0495 -4.97
141.0546 C10H7N+ 1 141.0573 -19.24
141.0659 C6H9N2O2+ 1 141.0659 0.06
142.0522 C9H6N2+ 1 142.0525 -2.55
142.0654 C10H8N+ 1 142.0651 2.2
143.0594 C9H7N2+ 1 143.0604 -6.89
143.0717 C10H9N+ 1 143.073 -8.43
144.0433 C9H6NO+ 1 144.0444 -7.8
144.069 C9H8N2+ 1 144.0682 5.8
144.0793 C10H10N+ 1 144.0808 -10.36
145.051 C9H7NO+ 1 145.0522 -8.05
145.075 C9H9N2+ 1 145.076 -7
146.0234 C8H4NO2+ 1 146.0237 -1.7
146.0582 C9H8NO+ 1 146.06 -12.94
146.0804 C8[13]CH9N2+ 1 146.0799 3.34
147.0908 C9H11N2+ 1 147.0917 -5.71
148.0634 C8H8N2O+ 1 148.0631 2.05
149.0694 C8H9N2O+ 1 149.0709 -10.29
152.0604 C12H8+ 2 152.0621 -10.59
154.063 C11H8N+ 1 154.0651 -13.7
155.0591 C10H7N2+ 1 155.0604 -8.07
156.0445 C10H6NO+ 1 156.0444 0.88
156.0654 C10H8N2+ 1 156.0682 -17.87
157.0384 C9H5N2O+ 1 157.0396 -7.94
157.0746 C10H9N2+ 1 157.076 -9.09
158.0454 C9H6N2O+ 1 158.0475 -12.88
158.059 C10H8NO+ 1 158.06 -6.73
159.0536 C9H7N2O+ 1 159.0553 -10.92
159.0905 C10H11N2+ 1 159.0917 -7.07
160.0762 C10H10NO+ 1 160.0757 3.11
160.0951 C9[13]CH11N2+ 1 160.0956 -3.1
161.0341 C8H5N2O2+ 1 161.0346 -2.8
169.0761 C11H9N2+ 1 169.076 0.63
171.0539 C10H7N2O+ 1 171.0553 -8.33
171.0899 C11H11N2+ 1 171.0917 -10.44
172.0611 C10H8N2O+ 1 172.0631 -11.91
173.0691 C10H9N2O+ 1 173.0709 -10.73
174.0745 C10H10N2O+ 1 174.0788 -24.35
184.0636 C11H8N2O+ 1 184.0631 2.45
185.0337 C10H5N2O2+ 1 185.0346 -4.68
185.0697 C11H9N2O+ 1 185.0709 -6.59
186.0726 C10[13]CH9N2O+ 1 186.0748 -11.85
187.0863 C11H11N2O+ 1 187.0866 -1.71
199.0521 C11H7N2O2+ 1 199.0502 9.56
199.0857 C12H11N2O+ 1 199.0866 -4.42
200.0561 C11H8N2O2+ 1 200.058 -9.88
201.0617 C11H9N2O2+ 1 201.0659 -20.64
215.079 C12H11N2O2+ 1 215.0815 -11.58
217.0959 C12H13N2O2+ 1 217.0972 -5.55
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
115.0534 5820 273
116.0487 2248 105
117.0566 4724 222
117.0692 2176 102
118.0644 3636 170
119.0603 1892 88
123.0549 476 22
126.0449 464 21
127.0545 592 27
128.0484 6288 295
128.0617 1328 62
129.0566 4464 209
130.064 21252 999
131.0597 11144 523
132.043 1336 62
132.0666 6472 304
133.0372 616 28
133.051 1044 49
133.0742 1592 74
134.046 1584 74
134.0948 324 15
135.0531 552 25
139.0495 1384 65
140.0488 1608 75
141.0546 392 18
141.0659 736 34
142.0522 1400 65
142.0654 2008 94
143.0594 3388 159
143.0717 3452 162
144.0433 1144 53
144.069 2632 123
144.0793 5880 276
145.051 1068 50
145.075 12088 568
146.0234 340 15
146.0582 2420 113
146.0804 1880 88
147.0908 2952 138
148.0634 328 15
149.0694 416 19
152.0604 340 15
154.063 308 14
155.0591 4088 192
156.0445 1064 50
156.0654 2376 111
157.0384 1480 69
157.0746 1416 66
158.0454 1208 56
158.059 1136 53
159.0536 1972 92
159.0905 3984 187
160.0762 324 15
160.0951 584 27
161.0341 1296 60
169.0761 904 42
171.0539 5340 251
171.0899 408 19
172.0611 2552 119
173.0691 2700 126
174.0745 800 37
184.0636 496 23
185.0337 884 41
185.0697 7460 350
186.0726 908 42
187.0863 848 39
199.0521 448 21
199.0857 1156 54
200.0561 2700 126
201.0617 1012 47
215.079 300 14
217.0959 400 18
//
