ACCESSION: MSBNK-Chubu_Univ-UT002620
RECORD_TITLE: Phosphatidylethanolamine 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.24; 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$NAME: Phosphatidylethanolamine 19:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.56216
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,42H,3-12,14,16-18,20,22-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b15-13-,21-19-,27-25-,33-31-
CH$LINK: INCHIKEY
GGEYNVXDNWJXIN-SLLFMANOSA-N
SP$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 MS2
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 31.36 min (in paper: 31.2 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$FOCUSED_ION: PRECURSOR_M/Z 780.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0059200000-ff8fd9b92fb35a3b4924
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.17 1 [fa(20:4)-H-CO2]- 259.2425759951 -279 C19H31-
297.14 1 [fa(19:0)-H]- 297.2793554319 -468 C19H37O2-
303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
476.40 1 [lyso_PE(19:0,-)-H2O]- 476.3140997565 180 C24H47NO6P-
494.09 1 [lyso_PE(19:0,-)]- 494.3246644428 -474 C24H49NO7P-
500.09 1 [lyso_PE(-,20:4)]- 500.2777142502 -374 C25H43NO7P-
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
259.17 400.3 78
260.12 52.6 10
261.23 15.0 3
280.63 7.9 2
284.84 8.3 2
297.14 2554.2 498
298.14 263.5 51
303.12 5125.6 999
304.18 591.0 115
317.13 5.3 1
330.04 10.0 2
331.10 6.5 1
370.68 5.9 1
374.92 13.4 3
432.80 7.0 1
439.14 5.3 1
465.13 4.9 1
475.76 5.6 1
476.40 11.5 2
477.10 5.3 1
480.28 9.9 2
481.83 22.3 4
494.09 1401.8 273
495.19 219.1 43
500.09 140.2 27
500.80 15.6 3
602.52 13.8 3
698.27 24.0 5
721.22 11.5 2
729.89 34.9 7
738.15 16.3 3
//
