ACCESSION: MSBNK-Athens_Univ-AU270103
RECORD_TITLE: N-Formyl-4-aminoantipyrine; 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 2701
CH$NAME: N-Formyl-4-aminoantipyrine
CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O2
CH$EXACT_MASS: 231.1007767
CH$SMILES: CN1N(C(=O)C(NC=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS
1672-58-8
CH$LINK: CHEBI
83526
CH$LINK: PUBCHEM
CID:72666
CH$LINK: INCHIKEY
WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
65525
CH$LINK: COMPTOX
DTXSID10168241
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 4.053 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$FOCUSED_ION: BASE_PEAK 232.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
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: splash10-052k-0910000000-7f93cd6993ab0ee53010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0529 C9H7+ 2 115.0542 -11.65
116.0484 C8H6N+ 1 116.0495 -9.14
117.0575 C8H7N+ 1 117.0573 1.74
117.0684 C9H9+ 2 117.0699 -12.33
118.065 C8H8N+ 1 118.0651 -1.3
119.0596 C7H7N2+ 1 119.0604 -6.23
120.0455 C7H6NO+ 1 120.0444 9.52
120.0802 C8H10N+ 1 120.0808 -4.89
121.0758 C7H9N2+ 1 121.076 -1.81
122.0597 C7H8NO+ 1 122.06 -2.72
128.0487 C9H6N+ 1 128.0495 -6.38
129.0515 C8[13]CH6N+ 1 129.0534 -14.93
130.0641 C9H8N+ 2 130.0651 -7.63
131.0612 C8H7N2+ 1 131.0604 6.64
131.0683 C4H9N3O2+ 1 131.0689 -4.44
132.0438 C8H6NO+ 1 132.0444 -4.56
132.0802 C9H10N+ 1 132.0808 -4.63
133.0455 C7[13]CH6NO+ 1 133.0483 -20.86
133.0759 C8H9N2+ 1 133.076 -0.98
134.0483 C7H6N2O+ 1 134.0475 6.07
134.0595 C8H8NO+ 1 134.06 -4.14
134.0834 C8H10N2+ 1 134.0838 -3.31
135.0555 C7H7N2O+ 1 135.0553 1.75
135.0894 C8H11N2+ 1 135.0917 -16.85
139.049 C6H7N2O2+ 1 139.0502 -8.31
140.0481 C10H6N+ 2 140.0495 -10.02
142.0642 C10H8N+ 2 142.0651 -6.57
143.0593 C9H7N2+ 1 143.0604 -7.8
143.0711 C10H9N+ 2 143.073 -12.91
144.068 C9H8N2+ 1 144.0682 -1.21
144.0796 C10H10N+ 2 144.0808 -8.24
145.0748 C9H9N2+ 1 145.076 -8.41
146.0588 C9H8NO+ 1 146.06 -8.61
146.0794 C8[13]CH9N2+ 1 146.0799 -3.29
147.0616 C8[13]CH8NO+ 1 147.0639 -15.74
147.0911 C9H11N2+ 1 147.0917 -4.07
148.0613 C8H8N2O+ 1 148.0631 -12.14
149.072 C8H9N2O+ 1 149.0709 7.26
155.0581 C10H7N2+ 1 155.0604 -14.35
156.0429 C10H6NO+ 1 156.0444 -9.71
157.06 C9H7N3+ 1 157.0634 -22.07
157.0754 C10H9N2+ 1 157.076 -3.8
158.0457 C9H6N2O+ 1 158.0475 -11.47
158.0589 C10H8NO+ 1 158.06 -7.53
158.0813 C10H10N2+ 1 158.0838 -15.95
159.0554 C9H7N2O+ 1 159.0553 0.93
159.0905 C10H11N2+ 1 159.0917 -7.64
160.0616 C9H8N2O+ 1 160.0631 -9.43
160.0744 C10H10NO+ 1 160.0757 -7.95
160.0926 C9[13]CH11N2+ 1 160.0956 -18.54
161.0701 C9H9N2O+ 1 161.0709 -5.42
161.0797 C10H11NO+ 1 161.0835 -23.6
161.0934 C9H11N3+ 2 161.0947 -8.16
169.075 C11H9N2+ 1 169.076 -5.96
170.0635 C11H8NO+ 1 170.06 20.61
171.0554 C10H7N2O+ 1 171.0553 0.63
171.0898 C11H11N2+ 1 171.0917 -10.95
172.0612 C10H8N2O+ 1 172.0631 -11.02
172.0858 C10H10N3+ 2 172.0869 -6.51
173.0696 C10H9N2O+ 1 173.0709 -7.7
174.07 C11H10O2+ 2 174.0675 14.42
175.0846 C10H11N2O+ 1 175.0866 -11.12
176.1165 C10H14N3+ 1 176.1182 -9.76
177.1024 C10H13N2O+ 1 177.1022 0.85
184.0833 C11H10N3+ 1 184.0869 -19.53
185.0699 C11H9N2O+ 1 185.0709 -5.58
185.0956 C11H11N3+ 1 185.0947 4.67
186.077 C11H10N2O+ 1 186.0788 -9.37
186.1019 C11H12N3+ 1 186.1026 -3.61
187.0854 C11H11N2O+ 1 187.0866 -6.21
188.0823 C10H10N3O+ 2 188.0818 2.52
189.0882 C10H11N3O+ 2 189.0897 -7.81
190.0911 C9[13]CH11N3O+ 1 190.0936 -13.21
194.0489 C12H6N2O+ 1 194.0475 7.6
197.069 C12H9N2O+ 1 197.0709 -9.8
199.0727 C11H9N3O+ 1 199.074 -6.67
200.0769 C10[13]CH9N3O+ 1 200.0779 -5.15
204.1123 C11H14N3O+ 1 204.1131 -3.96
205.1155 C10[13]CH14N3O+ 1 205.117 -7.44
214.0967 C12H12N3O+ 1 214.0975 -3.91
215.0993 C11[13]CH12N3O+ 1 215.1014 -9.81
232.1075 C12H14N3O2+ 1 232.1081 -2.54
233.1106 C11[13]CH14N3O2+ 1 233.112 -5.61
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
115.0529 780 20
116.0484 448 11
117.0575 1204 31
117.0684 324 8
118.065 3508 92
119.0596 1788 47
120.0455 612 16
120.0802 360 9
121.0758 440 11
122.0597 804 21
128.0487 7144 189
129.0515 1072 28
130.0641 8504 225
131.0612 2368 62
131.0683 2464 65
132.0438 3196 84
132.0802 5960 157
133.0455 460 12
133.0759 988 26
134.0483 308 8
134.0595 720 19
134.0834 376 9
135.0555 632 16
135.0894 492 13
139.049 784 20
140.0481 700 18
142.0642 1772 46
143.0593 460 12
143.0711 764 20
144.068 1572 41
144.0796 1956 51
145.0748 15460 409
146.0588 23988 635
146.0794 1544 40
147.0616 3264 86
147.0911 764 20
148.0613 536 14
149.072 344 9
155.0581 1332 35
156.0429 496 13
157.06 404 10
157.0754 1996 52
158.0457 2232 59
158.0589 4604 122
158.0813 1744 46
159.0554 3056 80
159.0905 37692 999
160.0616 568 15
160.0744 1456 38
160.0926 4892 129
161.0701 672 17
161.0797 396 10
161.0934 1056 27
169.075 2568 68
170.0635 1264 33
171.0554 3200 84
171.0898 1632 43
172.0612 3692 97
172.0858 2068 54
173.0696 5384 142
174.07 932 24
175.0846 412 10
176.1165 480 12
177.1024 736 19
184.0833 468 12
185.0699 3988 105
185.0956 392 10
186.077 1548 41
186.1019 2180 57
187.0854 13392 354
188.0823 3292 87
189.0882 10420 276
190.0911 1208 32
194.0489 316 8
197.069 736 19
199.0727 4828 127
200.0769 460 12
204.1123 10020 265
205.1155 1396 37
214.0967 18272 484
215.0993 3084 81
232.1075 2264 60
233.1106 392 10
//
