ACCESSION: MSBNK-MSSJ-MSJ01871
RECORD_TITLE: Propyphenazone; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0a4i-9300000000-45ceca5ee13b958bdd4a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  27.4 2862 11
  29.3 2865 11
  39.4 3279 13
  41.3 7920 31
  42.3 7753 30
  43.2 14482 57
  44.2 5847 23
  51.2 3184 12
  53.3 5222 20
  55.2 14155 55
  56.2 255321 999
  58.2 10549 41
  65.2 12175 48
  67.2 5485 21
  77.2 100765 394
  78.3 3528 14
  79.2 7362 29
  80.3 7403 29
  81.2 10988 43
  82.3 42443 166
  91.1 6718 26
  92.2 22960 90
  93.3 3247 13
  94.2 16312 64
  95.2 13100 51
  96.2 20608 81
  103.1 7513 29
  104.2 23522 92
  105.1 3764 15
  106.1 3148 12
  108.2 3826 15
  110.2 2707 11
  112.2 4891 19
  115.1 10053 39
  116.1 3852 15
  117.1 21563 84
  118.2 22412 88
  120.2 15900 62
  123.1 2719 11
  124.1 4430 17
  130.1 19160 75
  131.2 12863 50
  132.2 6081 24
  139.2 3749 15
  142.1 5393 21
  143.1 7472 29
  144.1 5773 23
  145.1 4124 16
  146.1 9499 37
  156.2 4408 17
  158.2 4011 16
  185.1 3466 14
  189.0 3279 13
  201.1 11088 43
  231.3 3483 14
//