ACCESSION: MSBNK-RIKEN_IMS-LQB00281
RECORD_TITLE: PG 42:9; 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=206; MgfFile=160729_spleen_AA_18_Neg; MgfId=565

CH$NAME: PG 42:9
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₈H₇₇O₁₀P
CH$EXACT_MASS: 844.525437
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,31-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-
CH$LINK: INCHIKEY NPEYXZJWGARJPB-MYTICKLQSA-N
CH$LINK: PUBCHEM CID:138221210

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 8.075613
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 843.5217

PK$SPLASH: splash10-0f6x-0017000090-7c03cd8e89b926e75ba4
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  152.994 90 28
  205.198 63 20
  217.158 70 22
  218.157 40 12
  231.212 110 35
  241.009 50 16
  241.225 40 12
  259.247 101 32
  267.271 43 13
  268.274 43 13
  283.263 90 28
  284.264 105 33
  285.25 246 78
  285.265 214 68
  303.232 2663 854
  317.215 60 19
  318.217 50 16
  329.247 1867 599
  343.227 50 16
  359.218 46 14
  360.224 90 28
  377.215 65 20
  403.269 40 12
  404.261 33 10
  439.218 68 21
  446.301 70 22
  447.297 53 17
  464.316 103 33
  465.236 60 19
  465.308 63 20
  513.256 60 19
  531.268 50 16
  539.278 63 20
  557.291 73 23
  643.495 20 6
  666.509 23 7
  684.518 60 19
  717.472 20 6
  738.494 30 9
  756.474 40 12
  769.489 20 6
  769.569 60 19
  783.545 30 9
  807.536 60 19
  809.549 50 16
  811.487 33 10
  825.498 71 22
  825.575 61 19
  843.447 208 66
  843.508 3116 999
  843.536 2064 662
  843.565 258 82
  843.573 127 40
  843.618 66 21
  844.521 50 16
//