ACCESSION: MSBNK-Chubu_Univ-UT001668
RECORD_TITLE: Phosphatidylcholine 18:0-18:0 / 16:0-20:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 44.02; 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
CH$NAME: Phosphatidylcholine 18:0-18:0 / 16:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C88H176N2O16P2
CH$EXACT_MASS: 1579.24951
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h2*42H,6-41H2,1-5H3
CH$LINK: CAS
4539-70-2 45323-28-2
CH$LINK: INCHIKEY
LJWNSNYHGLCTEM-UHFFFAOYSA-N
CH$LINK: LIPIDBANK
PGP2017
CH$LINK: PUBCHEM
CID:132993635
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$CHROMATOGRAPHY: RETENTION_TIME 43.88 min (in paper: 44.4 min)
AC$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 848.64/774.25
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0091010000-fff4c45c5ae661141444
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
311.21 1 [fa(20:0)-H]- 311.2950054961 -272 C20H39O2-
480.14 1 [lyso_PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P-
490.22 2 [lyso_PC(-,18:0)-H2O]- 490.3297498207 -223 C25H49NO6P-
490.22 2 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -223 C25H49NO6P-
508.18 2 [lyso_PC(-,18:0)]- 508.340314507 -314 C25H51NO7P-
508.18 2 [lyso_PC(18:0,-)]- 508.340314507 -314 C25H51NO7P-
518.32 1 [lyso_PC(-,20:0)-H2O]- 518.3610499491 -78 C27H53NO6P-
536.23 1 [lyso_PC(-,20:0)]- 536.3716146354 -263 C27H55NO7P-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
255.06 309.3 137
281.19 7.6 3
283.14 2261.8 999
311.21 535.7 237
480.14 64.8 29
490.22 36.2 16
508.18 367.7 162
518.32 8.4 4
536.23 73.0 32
//
