MassBank Record: MSJ00046



 PGF2alpha; LC-ESI-QQ; MS2; [M-H]-; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00046
RECORD_TITLE: PGF2alpha; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (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) 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 //

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