ACCESSION: MSBNK-Chubu_Univ-UT001502
RECORD_TITLE: Phosphatidylserine 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.36; 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$NAME: Phosphatidylserine 18:1-18:0
CH$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$CHROMATOGRAPHY: RETENTION_TIME 31.32 min (in paper: 31.4 min)
AC$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$SPLASH: splash10-0udi-0000100900-49d512b01f959df94f3c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.19 1 [fa(16:0)-H]- 255.2324052393 -165 C16H31O2-
  281.20 1 [fa(18:1)-H]- 281.2480553035 -170 C18H33O2-
  283.18 1 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2-
  309.10 1 [fa(20:1)-H]- 309.2793554319 -579 C20H37O2-
  391.32 2 [lyso_PS(16:0,-)-H2O]- 391.2249503982 243 C19H36O6P-
  391.32 2 [lyso_PS(18:1,-)-CO2]- 391.2613359045 150 C20H40O5P-
  417.00 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -576 C21H38O6P-
  419.04 2 [lyso_PS(-,18:0)-H2O]- 419.2562505266 -515 C21H40O6P-
  419.04 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -602 C22H44O5P-
  435.05 1 [lyso_PS(18:1,-)]- 435.2511651487 -461 C21H40O7P-
  437.20 1 [lyso_PS(-,18:0)]- 437.2668152129 -152 C21H42O7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  255.19 7.6 1
  281.20 830.1 22
  282.47 145.8 4
  283.18 1448.1 38
  284.23 57.8 2
  309.10 14.5 1
  391.32 13.2 1
  405.32 20.6 1
  417.00 1396.9 37
  419.04 4968.8 131
  420.15 383.6 10
  435.05 96.6 3
  437.20 791.7 21
  438.09 32.5 1
  524.06 49.2 1
  673.83 14.6 1
  680.68 32.1 1
  701.05 37895.3 999
  702.18 4409.4 116
  727.98 13.3 1
  745.93 18.8 1
  770.05 15.6 1
//