ACCESSION: MSBNK-RIKEN_IMS-LQB00708
RECORD_TITLE: PI 38:7; 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=2107; MgfFile=160729_spleen_EPA_10_Neg; MgfId=519

CH$NAME: PI 38:7
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₇₇O₁₃P
CH$EXACT_MASS: 880.510182
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-
CH$LINK: INCHIKEY PJGBJPJEYMOHKG-WJFLDVDQSA-N
CH$LINK: PUBCHEM CID:138235964

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 7.911642
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 879.5082

PK$SPLASH: splash10-004i-0010010090-8cadcb24b965e9e2f541
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  223.003 40 68
  241.012 60 102
  279.217 25 42
  279.233 121 206
  301.207 15 25
  301.212 25 42
  301.222 20 34
  301.229 15 25
  315.042 10 17
  415.215 10 17
  437.211 25 42
  543.271 10 17
  577.251 15 25
  577.261 20 34
  577.272 25 42
  577.284 65 111
  595.274 35 59
  599.265 20 34
  817.488 15 25
  819.501 16 27
  879.464 87 148
  879.472 179 305
  879.481 148 252
  879.489 179 305
  879.513 585 999
  879.531 128 218
  879.539 112 191
  879.573 30 51
  879.627 10 17
  879.635 15 25
//