ACCESSION: MSBNK-Athens_Univ-AU200602
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 20 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 20 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: splash10-0ik9-0390000000-e880358ba1d98dd9447b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0649 C8H8N+ 1 118.0651 -2.18
128.0483 C9H6N+ 1 128.0495 -9.18
130.0645 C9H8N+ 1 130.0651 -4.9
132.0433 C8H6NO+ 1 132.0444 -7.99
145.0752 C9H9N2+ 1 145.076 -5.42
146.059 C9H8NO+ 1 146.06 -6.99
147.057 C8H7N2O+ 1 147.0553 11.84
158.0589 C10H8NO+ 1 158.06 -7.21
159.0903 C10H11N2+ 1 159.0917 -8.34
160.0936 C9[13]CH11N2+ 1 160.0947 -6.87
169.0763 C11H9N2+ 1 169.076 1.39
171.0531 C10H7N2O+ 1 171.0553 -12.85
171.0898 C11H11N2+ 1 171.0917 -10.78
172.0619 C10H8N2O+ 1 172.0631 -7.35
172.0864 C10H10N3+ 2 172.0869 -3.23
173.0701 C10H9N2O+ 1 173.0709 -4.71
174.0735 C5H10N4O3+ 1 174.0747 -7.08
176.1165 C10H14N3+ 1 176.1182 -10.07
177.1002 C10H13N2O+ 1 177.1022 -11.66
185.0691 C11H9N2O+ 1 185.0709 -9.96
186.1009 C11H12N3+ 1 186.1026 -8.92
187.0855 C11H11N2O+ 1 187.0866 -5.98
188.0886 C6H12N4O3+ 1 188.0904 -9.32
189.0882 C10H11N3O+ 2 189.0897 -7.85
190.0913 C5H12N5O3+ 1 190.0935 -11.15
199.0734 C11H9N3O+ 1 199.074 -2.93
204.1125 C11H14N3O+ 1 204.1131 -3.33
205.1156 C10[13]CH14N3O+ 1 205.116 -1.95
206.1178 C9[13]C2H14N3O+ 1 206.1185 -3.4
214.0967 C12H12N3O+ 1 214.0975 -3.65
215.0998 C11[13]CH12N3O 1 215.1004 -2.79
216.1024 C11H12N4O+ 1 216.1006 8.29
232.1076 C12H14N3O2+ 1 232.1081 -2.07
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
118.0649 940 7
128.0483 856 7
130.0645 1028 8
132.0433 992 8
145.0752 4008 33
146.059 7980 66
147.057 1124 9
158.0589 2488 20
159.0903 21516 178
160.0936 2492 20
169.0763 780 6
171.0531 832 6
171.0898 956 7
172.0619 652 5
172.0864 1292 10
173.0701 6612 54
174.0735 1064 8
176.1165 824 6
177.1002 616 5
185.0691 1504 12
186.1009 1764 14
187.0855 20772 171
188.0886 3160 26
189.0882 6112 50
190.0913 952 7
199.0734 1780 14
204.1125 78012 645
205.1156 8084 67
206.1178 848 7
214.0967 120664 999
215.0998 14756 122
216.1024 1660 13
232.1076 43004 356
//
