ACCESSION: MSBNK-Chubu_Univ-UT002942
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; 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$NAME: Phosphatidylinositol 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C43H81O13P
CH$EXACT_MASS: 836.54148
CH$SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY
IBBOEPTXNHPBRH-AFOMSZMQSA-N
SP$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$SAMPLE: brain
AC$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 19.81 min (in paper: 20 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$FOCUSED_ION: PRECURSOR_M/Z 835.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0020090000-7fbef1c8387bba566e76
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
281.05 1 [fa(18:1)-H]- 281.2480553035 -703 C18H33O2-
553.09 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -404 C26H50O10P-
553.09 2 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -338 C25H46O11P-
571.07 1 [lyso_PI(16:0,-)]- 571.288338516 -381 C25H48O12P-
579.11 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -316 C27H48O11P-
597.11 1 [lyso_PI(-,18:1)]- 597.3039885802 -324 C27H50O12P-
835.43 1 [PI(16:0,18:1)-H]- 835.5336541653 -123 C43H80O13P-
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
240.85 3480.4 112
241.91 119.8 4
255.07 5169.9 166
256.18 589.0 19
256.84 9.8 1
259.07 36.8 1
281.05 8498.8 273
282.14 1066.6 34
282.99 101.8 3
296.92 2353.2 76
298.06 49.4 2
298.99 562.6 18
315.01 493.5 16
315.90 164.5 5
391.05 6269.8 202
392.05 822.3 26
409.17 323.6 10
410.26 94.9 3
417.01 4932.7 159
418.09 594.4 19
420.06 99.9 3
435.18 220.8 7
436.32 70.6 2
524.20 42.8 1
525.15 2045.1 66
526.15 464.3 15
550.32 36.9 1
553.09 31073.2 999
554.10 6201.3 199
571.07 1858.3 60
572.09 331.5 11
579.11 22834.7 734
580.12 6446.1 207
597.11 1221.5 39
598.23 267.9 9
607.20 2017.0 65
608.26 309.6 10
672.90 131.5 4
681.17 45.3 1
737.15 66.6 2
747.12 60.5 2
747.99 206.7 7
804.57 48.2 2
834.35 305.8 10
835.43 1140.7 37
//
