ACCESSION: MSBNK-Chubu_Univ-UT001475
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; Exp: 1
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 19.73 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-0010090000-0168e56c393d27877621
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
281.05 1 [fa(18:1)-H]- 281.2480553035 -703 C18H33O2-
553.08 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -422 C26H50O10P-
553.08 2 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -356 C25H46O11P-
571.06 1 [lyso_PI(16:0,-)]- 571.288338516 -399 C25H48O12P-
579.11 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -316 C27H48O11P-
597.08 1 [lyso_PI(-,18:1)]- 597.3039885802 -374 C27H50O12P-
835.28 1 [PI(16:0,18:1)-H]- 835.5336541653 -303 C43H80O13P-
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
240.76 2941.5 74
242.02 208.2 5
255.09 4692.8 118
256.09 445.0 11
256.84 135.5 3
258.72 150.4 4
281.05 5212.8 131
281.99 979.1 25
296.90 2357.4 59
298.86 793.9 20
299.85 61.7 2
311.58 52.8 1
314.79 431.0 11
316.13 51.4 1
390.94 6102.9 154
392.09 763.6 19
409.13 300.3 8
409.97 99.6 3
413.00 81.5 2
417.08 3822.3 96
418.22 290.9 7
434.98 181.7 5
461.08 24.4 1
464.10 36.9 1
522.22 222.5 6
523.22 116.4 3
524.99 1231.8 31
525.88 182.3 5
553.08 39682.5 999
554.09 8130.7 205
571.06 1539.2 39
572.18 247.4 6
579.11 31221.2 786
580.11 7957.0 200
597.08 980.1 25
598.05 231.7 6
607.05 1016.9 26
608.28 295.4 7
667.44 36.9 1
673.30 99.0 2
747.88 85.6 2
834.19 36.9 1
835.28 879.3 22
835.95 39.3 1
//
