ACCESSION: MSBNK-MSSJ-MSJ00046
RECORD_TITLE: PGF2alpha; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (Created 2016.11.04)
AUTHORS: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
COMMENT: Chemical was purchased from CAY16010 (Lot 171332-126)
COMMENT: Diagnostic ions: 353.2, 309.2, 281.1, 253.0, 193.1

CH$NAME: Prostaglandin F2a
CH$NAME: Dinoprost
CH$NAME: PGF2a
CH$NAME: (5Z,13E,15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-diene-1-oic acid
CH$NAME: 9a,11a-PGF2
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₂₀H₃₄O₅
CH$EXACT_MASS: 354.24062
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
CH$LINK: CAS 551-11-1
CH$LINK: CAYMAN 16010
CH$LINK: CHEBI 15553
CH$LINK: COMPTOX DTXSID9022946
CH$LINK: INCHIKEY PXGPLTODNUVGFL-YNNPMVKQSA-N
CH$LINK: KEGG C00639
CH$LINK: LIPIDBANK XPR1501
CH$LINK: NIKKAJI J9.246K
CH$LINK: PUBCHEM CID:5280363

AC$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 27 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.09 min
AC$CHROMATOGRAPHY: SOLVENT A Water/Acetic acid (100/0.1, v/v)
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile/Acetic acid (100/0.1, v/v)

MS$FOCUSED_ION: PRECURSOR_M/Z 353.23335
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0k96-0987000000-9101bdbb9c2393dd32be
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  43.1 4024 14
  43.9 2983 10
  59.3 3885 13
  69.4 2612 9
  71.1 3736 13
  83.2 8073 27
  84.9 2655 9
  95.4 2823 10
  96.9 5051 17
  97.6 2407 8
  99.1 6526 22
  109.1 5230 18
  111.2 24046 81
  113.3 14923 50
  119.0 4775 16
  121.0 2020 7
  123.3 6254 21
  124.9 6790 23
  127.0 2238 8
  129.1 3927 13
  135.0 4199 14
  137.2 7660 26
  139.0 4003 14
  147.1 8340 28
  147.7 2366 8
  149.5 4774 16
  150.3 1948 7
  153.1 2409 8
  155.4 2148 7
  161.0 2002 7
  162.7 2763 9
  163.4 3945 13
  165.1 60951 206
  167.1 3932 13
  170.7 18388 62
  171.2 44098 149
  173.1 23748 80
  175.2 5161 17
  176.9 2346 8
  179.1 3368 11
  180.0 3466 12
  181.2 28559 97
  183.1 4442 15
  184.8 2907 10
  189.4 1714 6
  191.1 32523 110
  192.2 1825 6
  193.1 295525 999
  197.1 1930 7
  198.8 2845 10
  201.2 7992 27
  203.3 2065 7
  204.7 2696 9
  207.2 2996 10
  209.2 46913 159
  211.2 21611 73
  217.0 22605 76
  217.6 2949 10
  219.0 16458 56
  219.5 10480 35
  221.0 15088 51
  226.9 3416 12
  229.2 23080 78
  232.6 1632 6
  235.0 19237 65
  237.0 4592 16
  245.2 8324 28
  246.5 2439 8
  247.1 116328 393
  253.0 1951 7
  255.2 31430 106
  261.3 2726 9
  263.2 33884 115
  265.0 3625 12
  273.0 33664 114
  273.5 10956 37
  281.1 17525 59
  289.1 2953 10
  291.1 103434 350
  299.2 21716 73
  307.7 3326 11
  309.1 276221 934
  310.0 2023 7
  317.1 11596 39
  317.6 3767 13
  335.2 8344 28
  352.1 8583 29
  353.1 231305 782
  354.0 1893 6
//