ACCESSION: MSBNK-Chubu_Univ-UT001531
RECORD_TITLE: Phosphatidylcholine 15:0-18:1 / 16:0-17:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; 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$NAME: Phosphatidylcholine 16:0-17:1 / 15:0-18:1
CH$NAME: Phosphatidylcholine 15:0-18:1 / 16:0-17:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C82H160N2O16P2
CH$EXACT_MASS: 1491.12431
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCC.CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C41H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h2*28,30,39H,6-27,29,31-38H2,1-5H3/b2*30-28-
CH$LINK: INCHIKEY
BZYSAXDHGHUZBC-NTICDTFDSA-N
CH$LINK: PUBCHEM
CID:134723039
SP$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 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 22.01 min (in paper: 21.9 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$FOCUSED_ION: PRECURSOR_M/Z 804.57/730.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0090100000-ee3890bda4579be45b5a
PK$ANNOTATION: m/z num type mass error(ppm) formula
241.04 1 [fa(15:0)-H]- 241.2167551751 -732 C15H29O2-
255.19 1 [fa(16:0)-H]- 255.2324052393 -165 C16H31O2-
267.08 1 [fa(17:1)-H]- 267.2324052393 -569 C17H31O2-
281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
448.17 2 [lyso_PC(-,17:1)-CO2]- 448.3191851344 -332 C23H47NO5P-
448.17 2 [lyso_PC(15:0,-)-H2O]- 448.2827996281 -251 C22H43NO6P-
462.01 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -623 C23H45NO6P-
466.20 1 [lyso_PC(15:0,-)]- 466.2933643144 -199 C22H45NO7P-
480.14 1 [lyso_PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P-
492.28 1 [lyso_PC(-,17:1)]- 492.3090143786 -58 C24H47NO7P-
506.15 1 [lyso_PC(-,18:1)]- 506.3246644428 -344 C25H49NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
224.02 22.3 10
241.04 219.6 96
253.09 9.0 4
255.19 873.4 383
267.08 2278.9 999
268.71 36.1 16
281.13 1159.5 508
281.78 13.8 6
406.29 14.6 6
448.17 13.0 6
462.01 34.2 15
466.20 96.9 42
473.94 9.5 4
480.14 311.3 136
492.28 34.0 15
494.28 6.7 3
506.15 21.3 9
//
