ACCESSION: MSBNK-Athens_Univ-AU270106
RECORD_TITLE: N-Formyl-4-aminoantipyrine; LC-ESI-QTOF; MS2; CE: Ramp 19.2-28.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.2-28.7 eV
AC$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 4.039 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$FOCUSED_ION: BASE_PEAK 232.1081
MS$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: splash10-0kai-9450000000-705502f4854bcf6ca2c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.038 C4H5+ 1 53.0386 -11.47
56.0491 C3H6N+ 1 56.0495 -6.53
57.0524 C2[13]CH6N+ 1 57.0534 -16.64
58.0648 C3H8N+ 1 58.0651 -5.85
68.0489 C4H6N+ 1 68.0495 -8.88
77.0384 C6H5+ 1 77.0386 -2.15
83.0604 C4H7N2+ 1 83.0604 0.11
84.0636 C3[13]CH7N2+ 1 84.0643 -7.89
85.076 C4H9N2+ 1 85.076 -0.52
94.0657 C6H8N+ 1 94.0651 6.04
95.0496 C6H7O+ 2 95.0491 4.59
95.0688 C5[13]CH8N+ 1 95.069 -2.49
104.0507 C7H6N+ 1 104.0495 11.75
105.052 C6[13]CH6N+ 1 105.0534 -12.65
111.057 C5H7N2O+ 1 111.0553 15.39
118.0653 C8H8N+ 1 118.0651 1.34
128.0484 C9H6N+ 2 128.0495 -8.68
130.0643 C9H8N+ 2 130.0651 -6.7
132.0439 C8H6NO+ 1 132.0444 -3.55
145.0748 C9H9N2+ 1 145.076 -8.4
146.0591 C9H8NO+ 1 146.06 -6.67
158.0587 C10H8NO+ 1 158.06 -8.56
159.0909 C10H11N2+ 1 159.0917 -4.8
160.0939 C9[13]CH11N2+ 1 160.0956 -10.47
173.07 C10H9N2O+ 1 173.0709 -5.17
185.0709 C11H9N2O+ 1 185.0709 0.03
186.1016 C11H12N3+ 1 186.1026 -5.13
187.0861 C11H11N2O+ 1 187.0866 -2.81
188.0891 C10[13]CH11N2O+ 1 188.0905 -7.25
189.089 C10H11N3O+ 2 189.0897 -3.28
199.0733 C11H9N3O+ 1 199.074 -3.42
204.1127 C11H14N3O+ 1 204.1131 -2.1
205.1156 C10[13]CH14N3O+ 1 205.117 -6.83
214.0972 C12H12N3O+ 1 214.0975 -1.45
215.1003 C11[13]CH12N3O+ 1 215.1014 -5.16
232.1077 C12H14N3O2+ 1 232.1081 -1.4
233.1111 C11[13]CH14N3O2+ 1 233.112 -3.8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.038 5532 11
56.0491 424472 857
57.0524 11824 23
58.0648 11692 23
68.0489 5108 10
77.0384 12016 24
83.0604 494756 999
84.0636 16064 32
85.076 48384 97
94.0657 66200 133
95.0496 26268 53
95.0688 3512 7
104.0507 259304 523
105.052 16548 33
111.057 8660 17
118.0653 4316 8
128.0484 2888 5
130.0643 4480 9
132.0439 3020 6
145.0748 12032 24
146.0591 23924 48
158.0587 5196 10
159.0909 54060 109
160.0939 5152 10
173.07 14156 28
185.0709 3504 7
186.1016 3640 7
187.0861 51960 104
188.0891 6164 12
189.089 15068 30
199.0733 7232 14
204.1127 172508 348
205.1156 18868 38
214.0972 250956 506
215.1003 32132 64
232.1077 135860 274
233.1111 16416 33
//
