ACCESSION: MSBNK-Chubu_Univ-UT002240
RECORD_TITLE: Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; Exp: 2
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$NAME: Phosphatidylserine 18:1-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₂H₈₀NO₁₀P
CH$EXACT_MASS: 789.55198
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O)=O
CH$IUPAC: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-
CH$LINK: INCHIKEY IPZRENQGCCSGRE-OHYPFYFLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 31.49 min (in paper: 31.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0000100900-7ddefee94c1e60b2c484
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2-
  283.11 1 [fa(18:0)-H]- 283.2637053677 -542 C18H35O2-
  417.06 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -432 C21H38O6P-
  419.08 2 [lyso_PS(-,18:0)-H2O]- 419.2562505266 -419 C21H40O6P-
  419.08 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -506 C22H44O5P-
  435.21 1 [lyso_PS(18:1,-)]- 435.2511651487 -94 C21H40O7P-
  437.12 1 [lyso_PS(-,18:0)]- 437.2668152129 -335 C21H42O7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  269.25 7.7 1
  281.19 950.0 24
  283.11 1506.3 38
  284.23 255.6 7
  327.32 13.1 1
  390.88 14.4 1
  417.06 1460.8 37
  418.46 743.3 19
  419.08 4287.6 110
  420.05 581.2 15
  435.21 145.4 4
  437.12 930.6 24
  438.10 137.9 4
  521.96 19.6 1
  524.10 31.0 1
  525.31 9.3 1
  547.73 25.3 1
  680.95 44.3 1
  687.05 8.3 1
  699.40 24.4 1
  701.12 39089.3 999
  702.14 6885.1 176
  702.78 69.8 2
  729.47 16.2 1
  730.15 21.2 1
  759.56 11.2 1
//