ACCESSION: MSBNK-Chubu_Univ-UT001504
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.68; 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$NAME: Phosphatidylserine 18:1-20:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 30.90 min (in paper: 30.7 min)
AC$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$SPLASH: splash10-004i-0000100900-df4948d6e23e62b16699
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.10 1 [fa(18:1)-H]- 281.2480553035 -525 C18H33O2-
  309.10 1 [fa(20:1)-H]- 309.2793554319 -579 C20H37O2-
  417.00 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -576 C21H38O6P-
  419.08 1 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -506 C22H44O5P-
  445.13 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -318 C23H42O6P-
  463.18 1 [lyso_PS(-,20:1)]- 463.2824652771 -220 C23H44O7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  281.10 116.3 48
  281.82 7.4 3
  283.12 14.9 6
  284.20 11.7 5
  309.10 154.5 63
  310.09 7.0 3
  417.00 181.7 74
  418.14 64.4 26
  419.08 14.6 6
  420.19 17.3 7
  430.76 7.0 3
  434.93 28.0 11
  436.11 22.2 9
  438.85 17.2 7
  445.13 126.7 52
  446.24 59.8 24
  463.18 26.9 11
  550.00 29.1 12
  725.55 139.9 57
  726.33 453.1 186
  727.22 2439.1 999
  728.22 786.9 322
  728.89 5.9 2
  731.36 22.9 9
  739.73 18.3 7
  748.83 17.8 7
  753.28 23.1 9
//