ACCESSION: MSBNK-RIKEN_IMS-LQB00270
RECORD_TITLE: PG 40:7; 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=130; MgfFile=160729_spleen_DHA_12_Neg; MgfId=609

CH$NAME: PG 40:7
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₇O₁₀P
CH$EXACT_MASS: 820.525437
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H77O10P/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/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY FZJRPYWBMGYDIA-HILQMKNTSA-N
CH$LINK: PUBCHEM CID:138157532

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 8.119515
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 819.5219

PK$SPLASH: splash10-00lr-0093000070-5adeb56867eace1ad701
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  135.112 40 3
  143.089 35 3
  152.994 164 14
  177.167 63 5
  229.192 305 26
  241.189 41 3
  249.178 80 7
  279.226 31 2
  280.384 122 10
  281.248 10826 948
  283.241 1995 174
  284.27 40 3
  293.217 40 3
  296.224 44 3
  309.219 40 3
  327.233 4542 397
  329.243 40 3
  417.232 83 7
  435.249 54 4
  437.268 40 3
  463.215 132 11
  463.231 142 12
  481.23 20 1
  491.274 131 11
  509.26 70 6
  509.291 111 9
  537.259 171 14
  555.251 91 7
  555.273 122 10
  555.291 40 3
  563.701 34 2
  627.528 172 15
  714.491 30 2
  732.513 30 2
  737.501 20 1
  737.566 23 2
  759.473 30 2
  759.591 60 5
  816.941 85 7
  819.344 20 1
  819.447 154 13
  819.518 11414 999
  819.589 185 16
  820.535 61 5
//