ACCESSION: MSBNK-Chubu_Univ-UT002686
RECORD_TITLE: Phosphatidylglyceride 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.35; 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$NAME: Phosphatidylglyceride 18:1-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₆H₇₉O₁₀P
CH$EXACT_MASS: 822.54109
CH$SMILES: C(CC=CCC=CCCC(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY SDJOKCPHTLSGSK-RRIMUHHXSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 10.32 min (in paper: 10.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 821.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0059000200-688d797dc115cbedbc5e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  329.05 1 [fa(22:5)-H]- 329.2480553035 -601 C22H33O2-
  557.04 1 [lyso_PG(-,22:5)]- 557.2879445855 -444 C28H46O9P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  281.16 117.9 678
  284.12 15.7 90
  327.20 18.5 106
  329.05 173.8 999
  329.69 17.2 99
  557.04 14.5 83
  619.28 15.7 90
  635.05 6.1 35
  713.30 6.1 35
  748.10 14.0 80
  759.80 15.7 90
  761.35 16.9 97
  762.61 5.5 32
  763.51 10.6 61
  803.05 11.7 67
//