ACCESSION: MSBNK-Chubu_Univ-UT002215
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; Exp: 2
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 19.88 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-edb4eb6ae2b0217d5192
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
553.12 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -350 C26H50O10P-
553.12 2 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -284 C25H46O11P-
571.05 1 [lyso_PI(16:0,-)]- 571.288338516 -416 C25H48O12P-
579.15 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -247 C27H48O11P-
597.01 1 [lyso_PI(-,18:1)]- 597.3039885802 -491 C27H50O12P-
817.32 1 [PI(16:0,18:1)-H-H2O]- 817.523089479 -247 C43H78O12P-
835.26 1 [PI(16:0,18:1)-H]- 835.5336541653 -327 C43H80O13P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
240.91 1639.4 91
241.82 73.2 4
255.14 3215.7 178
256.08 395.7 22
257.08 55.9 3
258.97 226.7 13
281.11 3967.1 220
282.34 733.1 41
296.80 1765.3 98
297.76 172.1 10
298.83 305.0 17
314.89 506.6 28
390.98 3112.8 172
391.96 465.1 26
408.94 133.2 7
410.22 49.5 3
417.13 2923.4 162
418.04 419.7 23
420.30 29.6 2
428.12 75.4 4
435.44 62.5 3
497.28 22.9 1
523.26 24.7 1
525.01 1559.4 86
526.17 395.0 22
553.12 18047.6 999
554.16 4325.7 239
561.12 18.0 1
571.05 913.6 51
572.09 463.3 26
579.15 15092.4 835
580.08 3770.8 209
597.01 515.6 29
598.06 215.5 12
607.07 881.0 49
608.22 189.1 10
639.19 28.5 2
652.91 12.9 1
673.07 239.0 13
674.15 24.2 1
747.73 271.0 15
748.56 112.0 6
804.44 25.2 1
817.32 71.7 4
834.34 74.7 4
835.26 445.1 25
//
