ACCESSION: MSBNK-RIKEN_IMS-LQB00269
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 spleen; TwoDicalId=165; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=707

CH$NAME: PG 40:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₉O₁₀P
CH$EXACT_MASS: 822.541087
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$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/h5,7,11,13,17-19,21-23,26,28,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY JAMPNNNOPHDTDM-LKVUMQLBSA-N
CH$LINK: PUBCHEM CID:138183060

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 8.196999
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 821.5374

PK$SPLASH: splash10-00gi-0096000080-feee5844a8e7ea5233e4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  152.995 194 13
  227.037 30 2
  231.211 160 10
  251.198 51 3
  255.236 40 2
  273.184 30 2
  279.235 204 14
  280.373 168 11
  281.181 50 3
  281.247 14032 964
  282.249 40 2
  283.273 32 2
  285.26 652 44
  303.229 30 2
  307.264 70 4
  327.236 50 3
  328.224 105 7
  329.147 28 1
  329.247 10915 750
  330.255 47 3
  331.255 111 7
  331.272 121 8
  435.247 33 2
  464.321 40 2
  465.244 53 3
  465.318 53 3
  489.262 30 2
  491.278 163 11
  509.274 224 15
  509.297 100 6
  539.26 50 3
  539.285 101 6
  541.27 30 2
  557.275 101 6
  557.303 50 3
  627.526 20 1
  629.554 33 2
  743.427 20 1
  761.625 50 3
  803.487 20 1
  818.905 43 2
  818.995 50 3
  820.294 30 2
  821.456 102 7
  821.535 14549 999
  821.611 160 10
  822.523 35 2
//