ACCESSION: MSBNK-Chubu_Univ-UT003014
RECORD_TITLE: Phosphatidylcholine 17:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; Exp: 3
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$NAME: Phosphatidylcholine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C45H82NO8P
CH$EXACT_MASS: 795.57781
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32-
CH$LINK: INCHIKEY
YGNXCWOMJZJVBI-QEKDUOKRSA-N
SP$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 21.71 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$FOCUSED_ION: PRECURSOR_M/Z 854.59/780.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0049300000-02d1f3bbc1ac05ef7ba5
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31-
269.25 1 [fa(17:0)-H]- 269.2480553035 7 C17H33O2-
303.01 1 [fa(20:4)-H]- 303.2324052393 -732 C20H31O2-
476.35 1 [lyso_PC(17:0,-)-H2O]- 476.3140997565 75 C24H47NO6P-
494.18 1 [lyso_PC(17:0,-)]- 494.3246644428 -292 C24H49NO7P-
510.44 1 [lyso_PC(-,20:4)-H2O]- 510.2984496923 277 C27H45NO6P-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
259.13 111.7 145
261.10 9.7 13
269.25 277.5 360
303.01 770.1 999
305.28 19.8 26
317.08 6.8 9
475.58 22.1 29
476.35 16.3 21
494.18 308.9 401
510.44 5.1 7
//
