ACCESSION: MSBNK-Chubu_Univ-UT001993
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.12; 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$NAME: Phosphatidylserine 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₄H₈₀NO₁₀P
CH$EXACT_MASS: 813.55198
CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H80NO10P/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/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30-
CH$LINK: INCHIKEY JRRYKGRILWVSHS-JCXYTCFZSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 34.45 min (in paper: 34.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 812.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-002b-0019100400-2d28fdbc7b3c7cdba464
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
  419.29 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 80 C21H40O6P-
  441.03 1 [lyso_PS(-,20:3)-H2O]- 441.2406004624 -476 C23H38O6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  281.44 27.7 41
  283.13 152.7 224
  304.89 44.7 66
  306.36 12.9 19
  307.06 8.9 13
  331.19 11.8 17
  349.13 681.3 999
  350.13 136.9 201
  419.29 52.0 76
  420.23 4.7 7
  438.19 12.6 18
  441.03 10.9 16
  462.08 18.9 28
  467.50 5.3 8
  480.03 38.7 57
  545.75 12.4 18
  578.46 8.7 13
  724.17 48.1 71
  725.21 285.0 418
  726.31 71.7 105
  730.52 7.5 11
  752.28 21.9 32
//