ACCESSION: MSBNK-Chubu_Univ-UT002933
RECORD_TITLE: Phosphatidylglyceride 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.40; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylglyceride 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₂H₇₅O₁₀P
CH$EXACT_MASS: 770.50979
CH$SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39-40,43-44H,3-12,14,16-17,20-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b15-13-,19-18-,24-22-,30-28-
CH$LINK: INCHIKEY UAEIOGMLUFANFU-WRDNLCFKSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.31 min (in paper: 14.4 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 769.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0zfr-0069301100-8318da27f39290c8f971
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.01 1 [fa(16:0)-H]- 255.2324052393 -870 C16H31O2-
  303.00 1 [fa(20:4)-H]- 303.2324052393 -765 C20H31O2-
  465.23 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -67 C22H42O8P-
  483.06 1 [lyso_PG(16:0,-)]- 483.2722945213 -438 C22H44O9P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  255.01 237.2 645
  256.13 7.1 19
  257.18 11.8 32
  260.34 13.5 37
  270.43 10.7 29
  283.55 17.3 47
  303.00 367.1 999
  304.19 22.2 60
  327.05 31.7 86
  460.28 51.7 141
  465.23 43.5 118
  466.16 13.0 35
  483.06 65.3 178
  483.98 6.5 18
  485.83 5.4 15
  604.46 10.0 27
  622.00 13.0 35
  657.98 8.2 22
  687.43 20.2 55
  708.63 6.5 18
  709.69 5.9 16
  719.24 20.4 56
  726.14 16.1 44
//