ACCESSION: MSBNK-RIKEN_IMS-LQB00267
RECORD_TITLE: PG 40:5; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse spleen; TwoDicalId=282; MgfFile=160729_spleen_AA_17_Neg; MgfId=694

CH$NAME: PG 40:5
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₈₁O₁₀P
CH$EXACT_MASS: 824.556737
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-
CH$LINK: INCHIKEY LKKSDDHQPCIQOD-DCMOKHIZSA-N
CH$LINK: PUBCHEM CID:138202930

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.419072
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 823.5513

PK$SPLASH: splash10-0089-0076000090-ac7d145db999baf2428b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  152.99 91 17
  233.236 30 5
  280.373 71 13
  281.249 4104 771
  283.273 51 9
  285.262 32 6
  287.267 143 26
  303.239 35 6
  309.277 61 11
  329.246 41 7
  330.225 47 8
  331.262 4028 757
  332.27 30 5
  388.184 20 3
  417.246 20 3
  435.247 35 6
  467.271 23 4
  485.248 20 3
  491.29 23 4
  509.278 93 17
  541.293 51 9
  559.301 61 11
  613.366 20 3
  659.487 33 6
  697.012 21 3
  737.479 20 3
  823.46 64 12
  823.49 166 31
  823.55 5319 999
  823.616 63 11
//