ACCESSION: MSBNK-Chubu_Univ-UT002969
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.68; 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$NAME: Phosphatidylserine 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₄H₈₂NO₁₀P
CH$EXACT_MASS: 815.56763
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,40-41H,3-28,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b31-29-,32-30-
CH$LINK: INCHIKEY OHVPXIJWGQXNSY-SZDCHMHBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 30.49 min (in paper: 30.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000100900-91f5555cb70d5fa77b5b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
  309.22 1 [fa(20:1)-H]- 309.2793554319 -191 C20H37O2-
  417.00 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -576 C21H38O6P-
  435.18 1 [lyso_PS(18:1,-)]- 435.2511651487 -163 C21H40O7P-
  445.02 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -565 C23H42O6P-
  463.25 1 [lyso_PS(-,20:1)]- 463.2824652771 -69 C23H44O7P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  240.39 6.0 3
  281.15 32.4 16
  283.32 12.2 6
  284.25 27.7 14
  305.21 27.4 14
  309.22 107.5 55
  310.22 29.5 15
  326.77 6.0 3
  327.93 11.3 6
  417.00 162.2 82
  418.22 6.5 3
  418.96 66.9 34
  420.08 17.5 9
  421.08 8.9 5
  435.18 14.1 7
  437.64 18.1 9
  439.17 15.4 8
  440.81 4.8 2
  441.87 11.7 6
  445.02 282.1 143
  446.04 67.4 34
  463.25 50.8 26
  522.20 27.0 14
  564.06 14.4 7
  701.02 18.5 9
  725.14 95.2 48
  726.56 1169.1 594
  727.20 1967.7 999
  728.29 1028.6 522
  752.77 19.0 10
  753.61 5.4 3
  756.93 9.4 5
  773.85 10.5 5
//