MassBank Record: MSBNK-Chubu_Univ-UT001532
ACCESSION: MSBNK-Chubu_Univ-UT001532
RECORD_TITLE: Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.38; 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$NAME: Phosphatidylcholine 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C42H82NO8P
CH$EXACT_MASS: 759.57781
CH$SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29-
CH$LINK: INCHIKEY
QPHGOXQEXDWRIB-YCNYHXFESA-N
SP$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$SAMPLE: liver
AC$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 25.44 min (in paper: 25.4 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$FOCUSED_ION: PRECURSOR_M/Z 818.42/744.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090000000-81e7c86da4e86d6ff4d6
PK$ANNOTATION: m/z num type mass error(ppm) formula
237.09 1 [fa(18:1)-H-CO2]- 237.2582260593 -708 C17H33-
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
462.19 2 [lyso_PC(-,18:1)-CO2]- 462.3348351986 -312 C24H49NO5P-
462.19 2 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -234 C23H45NO6P-
480.17 1 [lyso_PC(16:0,-)]- 480.3090143786 -288 C23H47NO7P-
488.10 1 [lyso_PC(-,18:1)-H2O]- 488.3140997565 -437 C25H47NO6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
223.91 894.2 3
237.09 154.3 1
255.09 60983.4 237
263.04 225.9 1
281.14 256679.0 999
300.48 144.6 1
462.19 2656.6 10
480.17 28931.3 113
488.10 2104.0 8
506.02 2599.9 10
673.36 190.1 1
//