MassBank Record: MSBNK-Chubu_Univ-UT002678
ACCESSION: MSBNK-Chubu_Univ-UT002678
RECORD_TITLE: Phosphatidylglyceride 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.44; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylglyceride 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C40H77O10P
CH$EXACT_MASS: 748.52544
CH$SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26-
CH$LINK: INCHIKEY
JITAGSMRIUAUGR-SGEDCAFJSA-N
SP$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 20.65 min (in paper: 20.4 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$FOCUSED_ION: PRECURSOR_M/Z 747.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0093300000-8ea005abcee7199ef114
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2-
281.07 1 [fa(18:1)-H]- 281.2480553035 -632 C18H33O2-
465.06 2 [lyso_PG(-,18:1)-CO2]- 465.2981153413 -511 C23H46O7P-
465.06 2 [lyso_PG(16:0,-)-H2O]- 465.261729835 -433 C22H42O8P-
483.17 1 [lyso_PG(16:0,-)]- 483.2722945213 -211 C22H44O9P-
491.17 1 [lyso_PG(-,18:1)-H2O]- 491.2773798992 -218 C24H44O8P-
509.13 1 [lyso_PG(-,18:1)]- 509.2879445855 -309 C24H46O9P-
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
226.90 26.4 7
227.79 7.3 2
228.86 32.4 9
229.90 6.1 2
230.60 14.6 4
238.00 6.9 2
240.38 9.5 3
243.30 13.5 4
248.90 19.6 6
255.04 1832.6 516
256.04 133.7 38
281.07 3544.8 999
282.12 481.7 136
283.09 825.3 233
284.19 540.5 152
285.08 11.4 3
327.09 1370.5 386
328.18 483.9 136
375.08 5.0 1
389.73 6.2 2
391.00 762.1 215
392.19 112.5 32
417.36 48.1 14
418.28 164.1 46
419.21 60.3 17
420.56 6.1 2
436.08 1252.4 353
437.14 608.4 171
438.28 32.4 9
462.85 13.5 4
465.06 181.3 51
466.01 26.3 7
483.17 329.5 93
484.25 52.1 15
491.17 62.2 18
491.83 11.9 3
509.13 54.5 15
510.02 18.6 5
665.31 13.8 4
672.90 25.3 7
674.42 8.4 2
687.24 6.7 2
//