ACCESSION: MSBNK-Chubu_Univ-UT002968
RECORD_TITLE: Phosphatidylserine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.32; 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$NAME: Phosphatidylserine 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₂H₇₈NO₁₀P
CH$EXACT_MASS: 787.53633
CH$SMILES: O(C(CCC=CCCCCCCCCCCCCC)=O)C(COC(CCC=CCCCCCCCCCCCCC)=O)COP(OCC(N)C(O)=O)(O)=O
CH$IUPAC: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,38-39H,3-26,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b29-27-,30-28-
CH$LINK: INCHIKEY JTUPNPXBWXOEFZ-ZUELCTOOSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.50 min (in paper: 21.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 786.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0002-0000109100-238923160cce5987553d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  416.95 2 [lyso_PS(-,18:1)-H2O]- 417.2406004624 -695 C21H38O6P-
  416.95 2 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -695 C21H38O6P-
  435.07 2 [lyso_PS(-,18:1)]- 435.2511651487 -415 C21H40O7P-
  435.07 2 [lyso_PS(18:1,-)]- 435.2511651487 -415 C21H40O7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  281.11 1047.9 61
  282.26 141.9 8
  416.95 2528.8 147
  418.12 521.9 30
  422.67 8.5 1
  435.07 576.9 34
  436.19 59.6 3
  504.08 11.8 1
  522.08 33.6 2
  522.95 5.5 1
  625.32 14.3 1
  699.13 17136.9 999
  700.11 3718.4 217
  700.76 13.9 1
  746.85 12.1 1
  768.16 9.1 1
  788.38 17.3 1
//