ACCESSION: MSBNK-Chubu_Univ-UT002242
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.68; 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$NAME: Phosphatidylserine 18:1-20:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 30.65 min (in paper: 30.7 min)
AC$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$SPLASH: splash10-004i-0000100900-69e900c5356ff95d9e16
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.23 1 [fa(18:1)-H]- 281.2480553035 -63 C18H33O2-
  309.16 1 [fa(20:1)-H]- 309.2793554319 -385 C20H37O2-
  417.09 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -360 C21H38O6P-
  419.10 1 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -458 C22H44O5P-
  435.14 1 [lyso_PS(18:1,-)]- 435.2511651487 -254 C21H40O7P-
  463.17 1 [lyso_PS(-,20:1)]- 463.2824652771 -242 C23H44O7P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  281.23 49.1 22
  293.21 4.9 2
  309.16 80.8 36
  392.21 12.3 5
  417.09 125.2 55
  418.07 52.2 23
  419.10 127.3 56
  420.10 62.2 28
  435.14 20.6 9
  437.98 17.7 8
  440.94 12.3 5
  442.02 13.3 6
  442.96 4.9 2
  444.97 346.0 153
  446.17 6.6 3
  463.17 46.3 20
  490.97 21.8 10
  503.88 4.9 2
  549.80 8.8 4
  582.41 9.8 4
  699.99 12.6 6
  701.31 65.4 29
  702.29 5.4 2
  725.05 87.6 39
  726.08 686.0 304
  727.11 2257.5 999
  728.21 1029.0 455
  731.20 8.9 4
  782.27 15.1 7
  796.87 9.9 4
//