ACCESSION: MSBNK-Athens_Univ-AU227305
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2273

CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0949630
CH$SMILES: Cc1cc(=O)n(n1C)c2ccccc2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 4.712 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$FOCUSED_ION: BASE_PEAK 189.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0900000000-99cf82d02bdbdf4a272c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -7.54
  116.0494 C8H6N+ 1 116.0495 -0.34
  116.0581 C8[13]CH7+ 1 116.0581 -0.04
  117.0562 C8H7N+ 1 117.0573 -9.54
  118.064 C8H8N+ 1 118.0651 -9.35
  119.0601 C7H7N2+ 1 119.0604 -2.12
  120.08 C8H10N+ 1 120.0808 -6.29
  127.0408 C9H5N+ 1 127.0417 -7.08
  128.0481 C9H6N+ 1 128.0495 -10.49
  129.0559 C9H7N+ 1 129.0573 -10.81
  130.0641 C9H8N+ 1 130.0651 -7.77
  131.0594 C8H7N2+ 1 131.0604 -7.11
  132.0428 C8H6NO+ 1 132.0444 -11.71
  132.0662 C8H8N2+ 1 132.0682 -15.46
  133.0509 C8H7NO+ 1 133.0522 -9.73
  133.0714 C7[13]CH8N2+ 1 133.0721 -5.25
  134.0466 C7H6N2O+ 1 134.0475 -6.74
  142.065 C10H8N+ 1 142.0651 -0.53
  143.0716 C10H9N+ 1 143.073 -9.66
  144.0792 C10H10N+ 1 144.0808 -11.27
  145.0747 C9H9N2+ 1 145.076 -9.09
  146.0598 C9H8NO+ 1 146.06 -1.5
  147.0908 C9H11N2+ 1 147.0917 -5.69
  155.0602 C10H7N2+ 1 155.0604 -1.27
  156.0444 C10H6NO+ 1 156.0444 -0.04
  156.0673 C10H8N2+ 1 156.0682 -5.5
  157.0511 C10H7NO+ 1 157.0522 -6.81
  158.0463 C9H6N2O+ 1 158.0475 -7.36
  159.055 C9H7N2O+ 1 159.0553 -2.11
  159.0902 C10H11N2+ 1 159.0917 -9.1
  173.0698 C10H9N2O+ 1 173.0709 -6.82
  174.0776 C10H10N2O+ 1 174.0788 -6.52
  189.1009 C11H13N2O+ 1 189.1022 -6.84
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  115.0534 7944 330
  116.0494 1012 42
  116.0581 1260 52
  117.0562 5020 208
  118.064 3496 145
  119.0601 904 37
  120.08 812 33
  127.0408 300 12
  128.0481 5712 237
  129.0559 3548 147
  130.0641 24000 999
  131.0594 22568 939
  132.0428 1660 69
  132.0662 7076 294
  133.0509 924 38
  133.0714 972 40
  134.0466 784 32
  142.065 500 20
  143.0716 2460 102
  144.0792 3460 144
  145.0747 11528 479
  146.0598 1448 60
  147.0908 1712 71
  155.0602 608 25
  156.0444 688 28
  156.0673 300 12
  157.0511 320 13
  158.0463 652 27
  159.055 448 18
  159.0902 960 39
  173.0698 1316 54
  174.0776 444 18
  189.1009 304 12
//