ACCESSION: MSBNK-Chubu_Univ-UT001653
RECORD_TITLE: Phosphatidylcholine 16:0-16:1 / 14:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.73; 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$NAME: Phosphatidylcholine 16:0-16:1 / 14:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C80H156N2O16P2
CH$EXACT_MASS: 1463.09301
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCC.CCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/2C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h2*27,29,38H,6-26,28,30-37H2,1-5H3/b2*29-27-
CH$LINK: INCHIKEY
XJBMYDJZXQPMDJ-BDMQSKIFSA-N
CH$LINK: PUBCHEM
CID:134778653
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$CHROMATOGRAPHY: RETENTION_TIME 18.81 min (in paper: 18.7 min)
AC$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 790.56/716.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0zfr-0090100000-fcd41b2af54e7ada0abc
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.09 1 [fa(16:1)-H]- 253.2167551751 -500 C16H29O2-
255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2-
281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2-
460.26 1 [lyso_PC(-,16:1)-H2O]- 460.2827996281 -49 C23H43NO6P-
462.22 2 [lyso_PC(-,18:1)-CO2]- 462.3348351986 -247 C24H49NO5P-
462.22 2 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -169 C23H45NO6P-
478.04 1 [lyso_PC(-,16:1)]- 478.2933643144 -529 C23H45NO7P-
480.01 1 [lyso_PC(16:0,-)]- 480.3090143786 -622 C23H47NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
224.08 55.5 5
241.87 39.2 4
253.09 10299.2 999
255.11 6066.9 588
281.15 38.3 4
459.61 38.0 4
460.26 104.0 10
461.60 3.1 1
462.22 208.7 20
478.04 479.5 47
478.66 8.8 1
480.01 1577.0 153
480.65 31.1 3
//
