ACCESSION: MSBNK-RIKEN_IMS-LQB00276
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 kidney; TwoDicalId=214; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=764

CH$NAME: PG 42:9
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₈H₇₇O₁₀P
CH$EXACT_MASS: 844.525437
CH$SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/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/h5-8,11-14,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,9-10,15-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-
CH$LINK: INCHIKEY IUAHNRBNAVSHBB-PVFFKTCKSA-N
CH$LINK: PUBCHEM CID:138180945

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 8.049838
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 843.513

PK$SPLASH: splash10-0006-0029100080-b3be7be1fb41a61c11f3
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  78.959 16 11
  140.012 8 5
  152.981 12 8
  152.994 48 34
  195.151 8 5
  196.038 24 17
  205.121 10 7
  205.192 16 11
  207.101 11 8
  209.116 16 11
  229.198 14 10
  231.211 18 13
  235.134 12 8
  236.098 10 7
  255.233 16 11
  259.241 46 33
  283.241 102 74
  283.264 174 126
  284.269 144 104
  285.254 164 119
  285.274 21 15
  303.23 878 639
  304.229 14 10
  305.247 615 448
  305.277 14 10
  317.216 20 14
  318.209 12 8
  319.224 14 10
  327.23 321 233
  329.246 763 556
  331.201 18 13
  331.259 20 14
  332.194 12 8
  341.219 14 10
  343.221 14 10
  344.233 16 11
  359.205 14 10
  360.222 26 18
  360.236 18 13
  419.247 44 32
  419.264 46 33
  420.246 10 7
  420.262 7 5
  420.276 14 10
  437.25 20 14
  437.273 32 23
  438.262 24 17
  464.317 18 13
  465.312 38 27
  480.306 8 5
  481.303 8 5
  492.351 46 33
  493.321 12 8
  493.357 11 8
  513.246 10 7
  531.27 14 10
  533.276 15 10
  537.234 6 4
  539.3 9 6
  555.288 9 6
  588.323 12 8
  604.366 7 5
  631.47 10 7
  673.407 8 5
  677.387 6 4
  738.463 22 16
  738.495 26 18
  755.404 14 10
  755.488 16 11
  756.491 30 21
  783.515 16 11
  793.498 11 8
  797.501 14 10
  797.554 12 8
  805.525 18 13
  805.554 26 18
  805.578 10 7
  807.507 14 10
  807.538 12 8
  809.544 26 18
  811.464 11 8
  825.481 18 13
  825.521 36 26
  825.551 40 29
  825.575 10 7
  828.582 13 9
  843.413 24 17
  843.493 1372 999
  843.526 1074 782
  843.642 14 10
//