ACCESSION: MSBNK-Chubu_Univ-UT002712
RECORD_TITLE: Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; 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$NAME: Phosphatidylinositol 18:1-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H83O13P
CH$EXACT_MASS: 886.55713
CH$SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
LNVVBCYFPFTKCW-YKZCNZEKSA-N
SP$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 15.38 min (in paper: 15.6 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$FOCUSED_ION: PRECURSOR_M/Z 885.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00o0-0072693000-3dec0f1625235a4c3471
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
305.23 1 [fa(20:3)-H]- 305.2480553035 -58 C20H33O2-
579.07 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -385 C27H48O11P-
597.39 1 [lyso_PI(18:1,-)]- 597.3039885802 144 C27H50O12P-
603.05 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -402 C29H48O11P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
259.11 12.3 51
281.11 195.8 811
282.20 41.5 172
296.80 80.2 332
303.09 9.1 38
305.23 115.1 477
416.99 168.9 700
418.27 17.8 74
435.06 9.5 39
436.38 16.8 70
440.60 12.7 53
441.96 11.2 46
443.23 7.2 30
448.79 25.8 107
523.12 10.6 44
541.02 11.8 49
579.07 241.1 999
580.22 39.6 164
597.39 54.9 227
598.27 20.8 86
599.37 17.2 71
603.05 76.0 315
604.17 59.7 247
722.87 16.3 68
828.27 18.9 78
//
