ACCESSION: MSBNK-Chubu_Univ-UT001721
RECORD_TITLE: Phosphatidylserine 18:1-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 30.68; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-

CH$NAME: Phosphatidylserine 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₅H₈₄NO₉P
CH$EXACT_MASS: 813.58837
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(OCC(N)C(C)=O)(O)=O
CH$IUPAC: InChI=1S/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h30-33,42-43H,4-29,34-40,46H2,1-3H3,(H,50,51)/b32-30-,33-31-
CH$LINK: INCHIKEY UMRYHDWSNOYCRM-UOALMSBLSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.56/727.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-05nb-0032900000-17037f008827ff33eeeb
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
  309.24 1 [fa(20:1)-H]- 309.2793554319 -126 C20H37O2-
  416.98 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -624 C21H38O6P-
  435.22 1 [lyso_PS(18:1,-)]- 435.2511651487 -71 C21H40O7P-
  445.09 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -408 C23H42O6P-
  463.41 1 [lyso_PS(-,20:1)]- 463.2824652771 275 C23H44O7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  281.15 281.0 595
  283.19 83.6 177
  284.25 63.2 134
  285.51 12.1 26
  306.04 6.4 14
  308.63 14.4 31
  309.24 339.5 719
  416.98 275.3 583
  419.64 33.5 71
  420.28 31.1 66
  421.22 11.5 24
  435.22 121.1 257
  437.21 33.7 71
  438.12 11.4 24
  439.09 12.6 27
  441.29 6.9 15
  442.09 12.6 27
  445.09 471.6 999
  462.75 34.9 74
  463.41 60.7 129
//