ACCESSION: MSBNK-Chubu_Univ-UT001867
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.04; Exp: 2
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$NAME: Phosphatidylethanolamine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H82NO8P
CH$EXACT_MASS: 795.57781
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
QDYAMUDPRJZWQB-BPSDUUPOSA-N
SP$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 32.08 min (in paper: 32 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$FOCUSED_ION: PRECURSOR_M/Z 794.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0039100000-05d862dd11552e2845ff
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
287.21 1 [fa(22:4)-H-CO2]- 287.2738761235 -221 C21H35-
331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
462.28 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -39 C23H45NO6P-
480.08 1 [lyso_PE(18:0,-)]- 480.3090143786 -476 C23H47NO7P-
510.28 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 -35 C27H45NO6P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
233.16 16.9 5
234.03 8.1 2
259.18 25.1 7
283.14 1444.0 408
284.19 148.5 42
287.21 122.0 34
288.16 18.7 5
302.93 29.2 8
304.20 5.8 2
309.28 14.6 4
313.32 9.3 3
331.09 3533.1 999
332.17 469.4 133
350.62 7.0 2
413.07 5.9 2
462.28 11.1 3
463.43 12.6 4
466.82 5.8 2
480.08 556.3 157
481.15 44.4 13
506.73 13.0 4
509.65 13.1 4
510.28 6.4 2
511.06 9.8 3
527.80 19.5 6
528.82 5.9 2
630.09 10.9 3
652.52 5.8 2
707.19 8.9 3
710.76 8.1 2
712.10 17.4 5
719.07 19.6 6
722.72 7.4 2
730.80 147.7 42
744.25 17.1 5
//
