ACCESSION: MSBNK-Athens_Univ-AU200604
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2006
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: Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/O
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.9 min
AC$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 232.1075
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-003s-0900000000-ae1e35066092462b6ff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 1 115.0542 -9.04
117.0566 C8H7N+ 1 117.0573 -6.36
118.0639 C8H8N+ 1 118.0651 -10.54
119.0598 C7H7N2+ 1 119.0604 -5.09
128.0486 C9H6N+ 1 128.0495 -6.91
129.0517 C4H7N3O2+ 1 129.0533 -12.59
130.0641 C9H8N+ 1 130.0651 -7.78
131.0622 C8H7N2+ 1 131.0604 13.63
132.0448 C8H6NO+ 1 132.0444 3.04
132.0795 C9H10N+ 1 132.0808 -9.47
133.078 C8H9N2+ 1 133.076 14.83
142.0637 C10H8N+ 2 142.0651 -10.3
143.0595 C9H7N2+ 1 143.0604 -5.95
144.068 C9H8N2+ 1 144.0682 -1.25
144.0795 C10H10N+ 2 144.0808 -8.7
145.0754 C9H9N2+ 1 145.076 -4.09
146.0586 C9H8NO+ 1 146.06 -9.92
146.0804 C4H10N4O2+ 2 146.0798 4.19
147.055 C8H7N2O+ 1 147.0553 -2.05
155.0603 C10H7N2+ 1 155.0604 -0.19
157.0715 C5H9N4O2+ 2 157.072 -3.51
158.0594 C10H8NO+ 1 158.06 -4.34
158.0814 C10H10N2+ 1 158.0838 -15.51
159.052 C4H7N4O3+ 2 159.0513 4.47
159.091 C10H11N2+ 1 159.0917 -4.5
160.0865 C9H10N3+ 2 160.0869 -2.61
169.0755 C11H9N2+ 1 169.076 -2.82
170.0683 C10H8N3+ 1 170.0713 -17.32
171.0549 C10H7N2O+ 1 171.0553 -2.42
171.0793 C10H9N3+ 2 171.0791 1.26
172.0616 C10H8N2O+ 1 172.0631 -8.92
173.0702 C10H9N2O+ 1 173.0709 -4.25
185.071 C11H9N2O+ 1 185.0709 0.17
187.0856 C11H11N2O+ 1 187.0866 -5.49
188.0801 C10H10N3O+ 2 188.0818 -9.07
189.0881 C10H11N3O+ 2 189.0897 -8.18
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
115.0532 688 252
117.0566 848 310
118.0639 1092 400
119.0598 492 180
128.0486 2500 916
129.0517 556 203
130.0641 2724 999
131.0622 528 193
132.0448 796 291
132.0795 2020 740
133.078 300 110
142.0637 328 120
143.0595 484 177
144.068 832 305
144.0795 484 177
145.0754 1620 594
146.0586 2512 921
146.0804 364 133
147.055 356 130
155.0603 480 176
157.0715 316 115
158.0594 312 114
158.0814 476 174
159.052 424 155
159.091 2084 764
160.0865 908 333
169.0755 376 137
170.0683 364 133
171.0549 464 170
171.0793 332 121
172.0616 556 203
173.0702 396 145
185.071 444 162
187.0856 368 134
188.0801 404 148
189.0881 500 183
//
