ACCESSION: MSBNK-Chubu_Univ-UT001465
RECORD_TITLE: Phosphatidylglyceride 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.40; Exp: 1
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 14.16 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: splash10-0udi-0039200000-b3af27b81086b1f94635
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
258.96 1 [fa(20:4)-H-CO2]- 259.2425759951 -1089 C19H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
439.18 1 [lyso_PG(16:0,-)-CO2]- 439.2824652771 -232 C21H44O7P-
465.23 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -67 C22H42O8P-
483.28 1 [lyso_PG(16:0,-)]- 483.2722945213 16 C22H44O9P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
226.78 14.6 30
255.14 165.6 336
256.16 28.5 58
258.96 12.7 26
279.15 7.2 15
283.15 16.8 34
303.09 492.6 999
304.13 117.5 238
305.32 5.5 11
308.81 10.5 21
327.28 6.7 14
391.15 47.6 97
439.18 15.1 31
460.31 26.0 53
465.23 64.6 131
465.97 24.1 49
483.28 60.2 122
484.27 20.0 41
532.02 9.5 19
589.97 7.3 15
630.72 13.4 27
687.65 28.3 57
//
