ACCESSION: MSBNK-RIKEN_IMS-LQB00271
RECORD_TITLE: PG 36:4; 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 small intestine; TwoDicalId=183; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=667

CH$NAME: PG 36:4
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₅O₁₀P
CH$EXACT_MASS: 770.509787
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-
CH$LINK: INCHIKEY AKWGRDPPGYFWIW-MAZCIEHSSA-N
CH$LINK: PUBCHEM CID:49792064

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 7.939426
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 769.4999

PK$SPLASH: splash10-00or-0090000400-969243847dcb9b0cd9d7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  152.995 70 8
  253.219 35 4
  255.229 21 2
  261.22 25 3
  277.215 505 61
  278.36 57 6
  279.231 8241 999
  279.286 16 1
  281.246 597 72
  283.26 120 14
  305.246 26 3
  315.201 11 1
  406.776 10 1
  415.221 110 13
  434.317 10 1
  489.261 111 13
  491.264 11 1
  507.268 125 15
  509.286 10 1
  609.469 10 1
  706.493 10 1
  709.591 11 1
  730.853 10 1
  767.06 15 1
  769.421 32 3
  769.498 4588 556
//