ACCESSION: MSBNK-RIKEN_IMS-LQB00646
RECORD_TITLE: PG 40:6; 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 heart; TwoDicalId=173; MgfFile=160902_Heart_AA_Neg_20; MgfId=692

CH$NAME: PG 40:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₉O₁₀P
CH$EXACT_MASS: 822.541087
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H79O10P/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/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY CLQKBJHAUYGCOB-HSBBONCLSA-N
CH$LINK: PUBCHEM CID:134724320

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 8.78411
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 821.5299

PK$SPLASH: splash10-0080-0053100960-57e2cf0a8ae1df7f210f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  152.999 30 24
  195.003 30 24
  229.201 50 40
  249.187 20 16
  279.226 50 40
  281.243 20 16
  283.24 295 237
  283.262 601 484
  284.26 30 24
  327.231 641 516
  328.231 51 41
  427.738 20 16
  461.266 60 48
  479.277 187 150
  493.291 23 18
  629.522 43 34
  739.515 20 16
  747.514 20 16
  787.007 21 16
  789.487 1241 999
  789.52 480 386
  821.52 642 517
  821.541 540 435
  821.573 81 65
  821.614 20 16
//