ACCESSION: MSBNK-MSSJ-MSJ01870
RECORD_TITLE: Propyphenazone; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0a4i-9820000000-e7a05a6b5aaa71829069
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  30.2 3340 11
  41.2 4878 17
  42.2 6083 21
  43.2 13841 47
  44.2 6689 23
  55.2 14978 51
  56.2 293853 999
  58.2 13594 46
  65.2 3039 10
  68.2 4066 14
  69.2 4228 14
  70.1 3741 13
  72.3 4066 14
  77.2 41993 143
  79.2 11320 38
  81.2 11033 38
  82.2 12539 43
  83.3 3095 11
  91.3 3470 12
  92.1 26416 90
  93.2 6431 22
  94.2 11656 40
  95.2 11886 40
  96.2 31330 107
  97.1 4073 14
  98.2 4958 17
  100.3 3259 11
  103.2 5449 19
  104.2 22006 75
  105.1 5959 20
  106.0 2998 10
  110.2 9352 32
  112.2 26103 89
  115.1 4752 16
  117.2 20353 69
  118.2 29415 100
  119.0 3232 11
  120.2 53794 183
  123.2 5259 18
  124.2 12436 42
  128.1 6411 22
  130.1 18711 64
  131.1 23359 79
  132.0 9317 32
  133.1 6873 23
  134.3 4443 15
  141.0 4892 17
  142.1 3335 11
  144.1 21256 72
  145.2 8640 29
  146.2 36915 125
  147.2 3603 12
  148.1 7338 25
  156.2 3648 12
  157.2 5146 17
  159.1 4585 16
  160.1 6116 21
  161.2 8419 29
  172.1 7394 25
  173.2 4632 16
  174.0 4693 16
  186.1 10344 35
  187.1 5255 18
  188.1 3764 13
  189.2 74174 252
  201.2 56017 190
  231.2 68799 234
//