ACCESSION: MSBNK-MSSJ-MSJ01872
RECORD_TITLE: Propyphenazone; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-4.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Propyphenazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₈N₂O
CH$EXACT_MASS: 230.141905
CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
CH$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: CHEMSPIDER 3646
CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3778

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.601 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 231.149182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-9100000000-bff52482c94582ff9b7d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  27.3 4988 30
  28.3 3904 24
  29.4 2190 13
  30.3 6015 37
  32.2 1790 11
  39.3 13271 81
  41.3 17157 104
  42.4 10047 61
  43.2 7206 44
  51.2 15209 92
  53.3 6242 38
  55.2 16405 100
  56.2 164584 999
  58.2 1934 12
  65.2 18187 110
  66.2 1651 10
  67.2 6497 39
  68.2 2113 13
  70.3 4637 28
  77.2 108543 659
  78.2 4176 25
  79.2 5863 36
  80.3 11254 68
  81.2 13049 79
  82.3 42279 257
  90.1 2406 15
  91.2 6601 40
  92.2 8922 54
  94.2 10074 61
  95.2 5025 31
  96.2 10708 65
  97.2 3166 19
  103.1 2218 13
  104.1 8350 51
  115.1 11022 67
  117.1 9046 55
  118.3 5194 32
  119.2 1891 11
  120.2 2909 18
  128.1 2720 17
  130.2 8944 54
  131.2 5485 33
  140.1 3391 21
  143.0 2769 17
  144.2 5193 32
  158.1 1695 10
  201.2 2010 12
  231.2 3487 21
//