ACCESSION: MSBNK-Athens_Univ-AU265303
RECORD_TITLE: Propyphenazone; LC-ESI-QTOF; MS2; CE: 30 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 2653

CH$NAME: Propyphenazone
CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.1419132
CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
CH$LINK: CAS 479-92-5
CH$LINK: CHEBI 135538
CH$LINK: KEGG D01380
CH$LINK: PUBCHEM CID:3778
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3646
CH$LINK: COMPTOX DTXSID6023529

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 7.421 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$FOCUSED_ION: BASE_PEAK 231.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492
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$SPLASH: splash10-001r-0980000000-4d77588cc783b373ac95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -7.75
  117.0567 C8H7N+ 1 117.0573 -5.4
  117.0686 C9H9+ 1 117.0699 -11.12
  118.0642 C8H8N+ 1 118.0651 -7.83
  120.0435 C7H6NO+ 1 120.0444 -7.48
  120.0798 C8H10N+ 1 120.0808 -8.01
  124.0747 C7H10NO+ 1 124.0757 -8.29
  130.064 C9H8N+ 1 130.0651 -8.54
  131.0718 C9H9N+ 1 131.073 -9.08
  132.0792 C9H10N+ 1 132.0808 -12.02
  133.0512 C8H7NO+ 1 133.0522 -7.83
  133.0753 C8H9N2+ 1 133.076 -5.75
  134.0952 C9H12N+ 1 134.0964 -9.32
  138.0902 C8H12NO+ 1 138.0913 -7.93
  142.0643 C10H8N+ 1 142.0651 -6.02
  143.0712 C10H9N+ 1 143.073 -12.58
  144.0797 C10H10N+ 1 144.0808 -7.47
  145.0635 C10H9O+ 1 145.0648 -9.19
  145.0816 C9[13]CH10N+ 1 145.0847 -21.34
  146.0826 C9H10N2+ 1 146.0838 -8.57
  146.0949 C10H12N+ 1 146.0964 -10.68
  147.0912 C9H11N2+ 1 147.0917 -3.43
  148.074 C9H10NO+ 1 148.0757 -11.44
  148.1108 C10H14N+ 1 148.1121 -8.51
  157.0873 C11H11N+ 1 157.0886 -8.55
  158.0584 C10H8NO+ 1 158.06 -10.31
  158.0945 C11H12N+ 1 158.0964 -12.43
  159.0907 C10H11N2+ 1 159.0917 -6.38
  160.0741 C10H10NO+ 1 160.0757 -10.11
  160.098 C10H12N2+ 1 160.0995 -9.5
  161.1059 C10H13N2+ 1 161.1073 -8.75
  172.0742 C11H10NO+ 1 172.0757 -8.44
  172.1109 C12H14N+ 1 172.1121 -6.59
  174.0774 C10H10N2O+ 1 174.0788 -7.83
  186.0773 C11H10N2O+ 1 186.0788 -7.82
  187.0849 C11H11N2O+ 1 187.0866 -9.19
  188.093 C11H12N2O+ 1 188.0944 -7.64
  189.1012 C11H13N2O+ 1 189.1022 -5.45
  190.1045 C10[13]CH13N2O+ 1 190.1061 -8.76
  201.1013 C12H13N2O+ 1 201.1022 -4.73
  202.1046 C11[13]CH13N2O+ 1 202.1061 -7.65
  203.1533 C13H19N2+ 1 203.1543 -4.66
  215.1166 C13H15N2O+ 1 215.1179 -5.83
  216.1243 C13H16N2O+ 1 216.1257 -6.55
  229.1327 C14H17N2O+ 1 229.1335 -3.81
  231.1485 C14H19N2O+ 1 231.1492 -2.88
  232.1516 C13[13]CH19N2O+ 1 232.1531 -6.29
  233.1546 C12[13]C2H19N2O+ 1 233.1564 -7.89
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  115.0533 7192 6
  117.0567 5724 5
  117.0686 6048 5
  118.0642 30124 27
  120.0435 11504 10
  120.0798 42460 39
  124.0747 36368 33
  130.064 34008 31
  131.0718 57488 52
  132.0792 22316 20
  133.0512 9480 8
  133.0753 15392 14
  134.0952 10740 9
  138.0902 17632 16
  142.0643 9292 8
  143.0712 6436 5
  144.0797 79096 72
  145.0635 13788 12
  145.0816 11124 10
  146.0826 38292 35
  146.0949 91456 84
  147.0912 18716 17
  148.074 11328 10
  148.1108 13596 12
  157.0873 8216 7
  158.0584 7164 6
  158.0945 8764 8
  159.0907 7140 6
  160.0741 7900 7
  160.098 21532 19
  161.1059 41052 37
  172.0742 19912 18
  172.1109 23652 21
  174.0774 22272 20
  186.0773 8908 8
  187.0849 10612 9
  188.093 20412 18
  189.1012 804436 741
  190.1045 86224 79
  201.1013 333880 307
  202.1046 38168 35
  203.1533 15996 14
  215.1166 16756 15
  216.1243 31548 29
  229.1327 13712 12
  231.1485 1084180 999
  232.1516 149844 138
  233.1546 10316 9
//