ACCESSION: MSBNK-Athens_Univ-AU270104
RECORD_TITLE: N-Formyl-4-aminoantipyrine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.086 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$FOCUSED_ION: BASE_PEAK 232.1079
MS$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$SPLASH: splash10-0561-0900000000-8a4e5f9af1e50eb95b1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.16
  116.0479 C8H6N+ 2 116.0495 -13.73
  117.0568 C8H7N+ 1 117.0573 -4.18
  118.0638 C8H8N+ 2 118.0651 -10.9
  119.0602 C7H7N2+ 1 119.0604 -1.51
  120.0438 C7H6NO+ 1 120.0444 -5.33
  122.0586 C7H8NO+ 1 122.06 -11.39
  128.0482 C9H6N+ 2 128.0495 -10.17
  129.0516 C4H7N3O2+ 1 129.0533 -12.79
  130.0514 C8H6N2+ 1 130.0525 -8.8
  130.0641 C9H8N+ 2 130.0651 -8.24
  131.0601 C8H7N2+ 1 131.0604 -1.88
  132.0432 C8H6NO+ 1 132.0444 -8.83
  132.0655 C8H8N2+ 1 132.0682 -20.27
  132.0798 C9H10N+ 2 132.0808 -7.46
  133.0816 C8[13]CH10N+ 1 133.0847 -22.97
  140.0486 C10H6N+ 2 140.0495 -6.59
  142.0517 C9H6N2+ 1 142.0525 -6.16
  142.064 C10H8N+ 2 142.0651 -8.07
  143.0584 C9H7N2+ 1 143.0604 -13.55
  143.0701 C5H9N3O2+ 2 143.0689 8.39
  144.0666 C9H8N2+ 1 144.0682 -11.24
  144.0781 C5H10N3O2+ 2 144.0768 9.21
  145.0743 C9H9N2+ 1 145.076 -11.9
  146.0587 C9H8NO+ 1 146.06 -8.9
  147.0553 C8H7N2O+ 1 147.0553 0.27
  147.0912 C9H11N2+ 1 147.0917 -3.55
  148.062 C8H8N2O+ 1 148.0631 -7.76
  155.0583 C10H7N2+ 1 155.0604 -13.33
  156.042 C10H6NO+ 1 156.0444 -15.03
  156.0668 C10H8N2+ 1 156.0682 -8.65
  157.0746 C10H9N2+ 1 157.076 -8.88
  158.0462 C9H6N2O+ 1 158.0475 -7.72
  158.0595 C10H8NO+ 1 158.06 -3.32
  158.082 C10H10N2+ 1 158.0838 -11.99
  159.0554 C9H7N2O+ 1 159.0553 0.89
  159.0901 C10H11N2+ 1 159.0917 -9.95
  160.0859 C9H10N3+ 2 160.0869 -6.51
  161.0907 C8[13]CH10N3+ 1 161.0908 -0.98
  169.0728 C11H9N2+ 1 169.076 -19.25
  170.0725 C12H10O+ 2 170.0726 -0.8
  171.0541 C10H7N2O+ 1 171.0553 -6.97
  172.062 C10H8N2O+ 1 172.0631 -6.55
  173.0694 C10H9N2O+ 1 173.0709 -9.09
  174.0648 C9H8N3O+ 2 174.0662 -7.82
  184.0844 C11H10N3+ 1 184.0869 -13.58
  185.0688 C11H9N2O+ 1 185.0709 -11.66
  187.086 C11H11N2O+ 1 187.0866 -3.15
  188.0807 C10H10N3O+ 2 188.0818 -6.22
  189.0911 C12H13O2+ 2 189.091 0.68
  194.0446 C12H6N2O+ 1 194.0475 -14.55
  198.0636 C11H8N3O+ 1 198.0662 -13.1
  199.0713 C11H9N3O+ 1 199.074 -13.39
  214.0963 C12H12N3O+ 1 214.0975 -5.78
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  115.0536 1056 154
  116.0479 416 60
  117.0568 1988 291
  118.0638 2120 310
  119.0602 1424 208
  120.0438 320 46
  122.0586 392 57
  128.0482 6496 951
  129.0516 1036 151
  130.0514 568 83
  130.0641 6820 999
  131.0601 1256 183
  132.0432 1748 256
  132.0655 876 128
  132.0798 5840 855
  133.0816 676 99
  140.0486 484 70
  142.0517 344 50
  142.064 684 100
  143.0584 1336 195
  143.0701 824 120
  144.0666 1700 249
  144.0781 1448 212
  145.0743 4332 634
  146.0587 6476 948
  147.0553 1288 188
  147.0912 368 53
  148.062 496 72
  155.0583 920 134
  156.042 388 56
  156.0668 360 52
  157.0746 840 123
  158.0462 840 123
  158.0595 652 95
  158.082 936 137
  159.0554 872 127
  159.0901 6728 985
  160.0859 2436 356
  161.0907 308 45
  169.0728 1068 156
  170.0725 1028 150
  171.0541 2108 308
  172.062 1564 229
  173.0694 644 94
  174.0648 384 56
  184.0844 440 64
  185.0688 1004 147
  187.086 668 97
  188.0807 2284 334
  189.0911 872 127
  194.0446 452 66
  198.0636 468 68
  199.0713 504 73
  214.0963 432 63
//