ACCESSION: MSBNK-RIKEN_IMS-LQB00283
RECORD_TITLE: PG 42:11; 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=258; MgfFile=160907_Small_Intestine_EPA_Neg_10; MgfId=621

CH$NAME: PG 42:11
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₈H₇₃O₁₀P
CH$EXACT_MASS: 840.494137
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H73O10P/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/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-
CH$LINK: INCHIKEY YDODBXWAZBDOGC-UYABLQOYSA-N
CH$LINK: PUBCHEM CID:138303433

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 7.664656
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 839.4861

PK$SPLASH: splash10-0f79-0028000090-6a374de88a01d2b5e17a
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  93.072 6 1
  100.934 6 1
  107.088 8 1
  121.103 10 2
  133.101 9 2
  135.12 10 2
  140.011 8 1
  147.114 7 1
  152.994 57 13
  161.134 10 2
  163.078 6 1
  163.15 8 1
  167.107 6 1
  171.112 8 1
  175.108 7 1
  175.149 10 2
  177.165 26 6
  189.164 6 1
  191.182 14 3
  193.119 8 1
  196.038 6 1
  203.18 64 15
  215.186 7 1
  217.123 7 1
  217.192 8 1
  221.08 6 1
  223.167 14 3
  223.176 10 2
  227.034 6 1
  229.195 114 27
  241.16 6 1
  245.154 8 1
  249.185 27 6
  255.208 8 1
  257.226 360 87
  271.193 7 1
  281.222 5 1
  281.251 5 1
  282.361 6 1
  283.201 6 1
  283.242 605 147
  284.268 24 5
  295.222 5 1
  300.277 12 2
  301.216 2260 551
  302.216 5 1
  309.218 11 2
  315.183 6 1
  326.178 5 1
  327.231 1602 390
  328.237 5 1
  329.244 5 1
  330.213 5 1
  339.198 7 1
  353.18 10 2
  354.182 11 2
  355.185 8 1
  357.208 23 5
  358.215 18 4
  371.185 14 3
  372.187 7 1
  373.192 7 1
  375.22 8 1
  405.278 12 2
  437.209 15 3
  447.314 7 1
  455.213 8 1
  463.222 25 6
  464.314 14 3
  465.32 10 2
  466.327 28 6
  467.338 22 5
  480.3 5 1
  481.231 9 2
  481.301 6 1
  495.368 4 0
  511.241 20 4
  529.193 3 0
  529.255 48 11
  529.288 5 1
  537.242 6 1
  537.257 21 5
  537.28 11 2
  555.254 13 3
  555.269 36 8
  555.29 10 2
  671.417 7 1
  672.427 2 0
  680.496 6 1
  698.497 6 1
  734.441 5 1
  757.503 9 2
  767.479 4 0
  779.483 4 0
  793.502 10 2
  803.468 5 1
  803.518 12 2
  821.516 80 19
  836.795 6 1
  836.832 9 2
  836.87 10 2
  838.537 5 1
  839.484 4100 999
  839.62 9 2
  840.482 13 3
  840.535 7 1
  840.732 4 0
//