ACCESSION: MSBNK-Athens_Univ-AU200603
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.9 min
AC$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: splash10-0002-0910000000-027bd17ad7e8c29cbd8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.38
117.0573 C8H7N+ 1 117.0573 0.02
118.0639 C8H8N+ 1 118.0651 -10.55
119.0587 C7H7N2+ 1 119.0604 -13.93
128.048 C9H6N+ 2 128.0495 -11.6
129.0524 C4H7N3O2+ 1 129.0533 -6.55
130.0638 C9H8N+ 1 130.0651 -10.58
131.0596 C8H7N2+ 1 131.0604 -5.56
131.069 C4H9N3O2+ 1 131.0689 0.21
132.043 C8H6NO+ 1 132.0444 -10.18
132.0799 C9H10N+ 1 132.0808 -6.93
133.0732 C5H11NO3+ 2 133.0733 -1.08
139.0483 C6H7N2O2+ 1 139.0502 -13.38
142.0647 C10H8N+ 1 142.0651 -2.99
144.0675 C9H8N2+ 1 144.0682 -4.51
144.0802 C10H10N+ 1 144.0808 -4.13
145.0373 C8H5N2O+ 1 145.0396 -15.89
145.0752 C9H9N2+ 1 145.076 -5.56
146.0589 C9H8NO+ 1 146.06 -7.76
146.0796 C4H10N4O2+ 2 146.0798 -1.21
147.0882 C4H11N4O2+ 2 147.0877 3.6
155.0599 C10H7N2+ 1 155.0604 -3.02
157.0752 C10H9N2+ 1 157.076 -5.12
158.058 C10H8NO+ 1 158.06 -12.93
158.0831 C10H10N2+ 1 158.0838 -4.75
159.0554 C9H7N2O+ 1 159.0553 0.44
160.0895 C11H12O+ 2 160.0883 7.57
161.0936 C9H11N3+ 2 161.0947 -7.01
169.0751 C11H9N2+ 1 169.076 -5.41
170.0694 C10H8N3+ 2 170.0713 -11.08
171.053 C10H7N2O+ 1 171.0553 -13.12
171.0734 C5H9N5O2+ 2 171.0751 -9.51
171.0906 C11H11N2+ 1 171.0917 -6.51
172.062 C10H8N2O+ 1 172.0631 -6.51
172.085 C10H10N3+ 2 172.0869 -11.23
172.0934 C6H12N4O2+ 2 172.0955 -11.95
173.0698 C10H9N2O+ 1 173.0709 -6.47
185.0694 C11H9N2O+ 1 185.0709 -8.56
186.0746 C6H10N4O3+ 2 186.0747 -0.69
186.1014 C11H12N3+ 1 186.1026 -6.23
187.085 C11H11N2O+ 1 187.0866 -8.52
188.0821 C10H10N3O+ 2 188.0818 1.13
189.0877 C10H11N3O+ 2 189.0897 -10.29
190.0909 C5H12N5O3+ 1 190.0935 -13.56
199.072 C11H9N3O+ 1 199.074 -9.88
200.074 C12H10NO2+ 1 200.0706 17.05
204.1118 C11H14N3O+ 1 204.1131 -6.44
214.0971 C12H12N3O+ 1 214.0975 -2.03
215.0998 C11[13]CH12N3O 1 215.1004 -2.79
232.107 C12H14N3O2+ 1 232.1081 -4.52
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
115.0544 304 34
117.0573 512 57
118.0639 1428 160
119.0587 408 45
128.048 2888 324
129.0524 312 35
130.0638 3448 386
131.0596 612 68
131.069 468 52
132.043 1276 143
132.0799 1720 192
133.0732 336 37
139.0483 352 39
142.0647 600 67
144.0675 404 45
144.0802 924 103
145.0373 328 36
145.0752 3888 436
146.0589 8904 999
146.0796 684 76
147.0882 404 45
155.0599 372 41
157.0752 860 96
158.058 1484 166
158.0831 452 50
159.0554 916 102
160.0895 1236 138
161.0936 300 33
169.0751 988 110
170.0694 452 50
171.053 772 86
171.0734 368 41
171.0906 468 52
172.062 964 108
172.085 552 61
172.0934 488 54
173.0698 2116 237
185.0694 1296 145
186.0746 368 41
186.1014 416 46
187.085 4100 460
188.0821 928 104
189.0877 3072 344
190.0909 324 36
199.072 1812 203
200.074 348 39
204.1118 3348 375
214.0971 6208 696
215.0998 700 78
232.107 532 59
//
