ACCESSION: MSBNK-Chubu_Univ-UT002711
RECORD_TITLE: Phosphatidylinositol 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.32; 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$NAME: Phosphatidylinositol 18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H81O13P
CH$EXACT_MASS: 860.54148
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,37,40-45,48-52H,3-21,23,25-26,31-36H2,1-2H3,(H,53,54)/b24-22-,29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
YWXCZYNZOLHDAW-RFSLHEDBSA-N
SP$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 14.20 min (in paper: 14.3 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$FOCUSED_ION: PRECURSOR_M/Z 859.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00pi-0060590000-5e4b68eeaf1ce5ea7988
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2-
577.13 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -255 C27H46O11P-
579.07 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -385 C27H48O11P-
595.04 1 [lyso_PI(-,18:2)]- 595.288338516 -416 C27H48O12P-
597.19 1 [lyso_PI(18:1,-)]- 597.3039885802 -190 C27H50O12P-
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
240.99 50.4 34
241.99 9.0 6
254.90 20.2 14
256.29 21.9 15
257.26 15.9 11
258.94 21.9 15
279.08 335.4 227
281.09 1286.3 870
282.07 178.4 121
296.88 299.5 203
298.14 26.9 18
303.19 22.6 15
304.20 13.4 9
314.84 41.4 28
391.23 14.4 10
392.07 10.1 7
414.97 166.0 112
416.30 129.6 88
416.99 1153.6 780
418.03 253.2 171
433.07 10.7 7
435.07 79.9 54
436.07 5.6 4
440.16 13.6 9
554.70 108.6 73
555.53 11.0 7
570.99 13.9 9
577.13 421.6 285
578.28 167.4 113
579.07 1477.1 999
580.06 397.8 269
580.71 12.9 9
595.04 57.7 39
597.19 294.4 199
598.08 64.8 44
620.96 10.0 7
719.31 11.9 8
748.44 31.4 21
768.97 20.9 14
798.07 8.0 5
799.08 7.2 5
809.07 22.0 15
//
