ACCESSION: MSBNK-Athens_Univ-AU200605
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-QTOF; MS2; CE: 50 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 50 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 232.1074
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: splash10-00lr-0900000000-66756ea615fbd0a621ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0525 C9H7+ 2 115.0542 -15.35
117.0564 C8H7N+ 1 117.0573 -7.48
118.0628 C3H8N3O2+ 2 118.0611 14.1
119.0608 C7H7N2+ 1 119.0604 3.92
128.0491 C9H6N+ 1 128.0495 -3.27
129.0437 C8H5N2+ 1 129.0447 -8.3
130.0642 C9H8N+ 1 130.0651 -7.29
131.0596 C8H7N2+ 1 131.0604 -6.21
131.0677 C4H9N3O2+ 1 131.0689 -9.7
132.0442 C8H6NO+ 1 132.0444 -1.26
132.0798 C9H10N+ 1 132.0808 -7.19
133.0755 C8H9N2+ 1 133.076 -3.59
143.0587 C9H7N2+ 1 143.0604 -11.92
144.0679 C9H8N2+ 1 144.0682 -2.1
144.079 C10H10N+ 2 144.0808 -12.36
145.0747 C9H9N2+ 1 145.076 -8.84
146.0596 C9H8NO+ 1 146.06 -3.23
159.0882 C5H11N4O2+ 2 159.0877 3.32
160.0869 C9H10N3+ 2 160.0869 -0.11
170.0694 C10H8N3+ 2 170.0713 -10.92
171.0533 C10H7N2O+ 1 171.0553 -11.81
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
115.0525 708 344
117.0564 864 420
118.0628 576 280
119.0608 644 313
128.0491 1496 728
129.0437 564 274
130.0642 2052 999
131.0596 528 257
131.0677 552 268
132.0442 360 175
132.0798 1076 523
133.0755 492 239
143.0587 572 278
144.0679 448 218
144.079 340 165
145.0747 456 222
146.0596 632 307
159.0882 408 198
160.0869 840 408
170.0694 560 272
171.0533 688 334
//
