ACCESSION: MSBNK-RIKEN_IMS-LQB00325
RECORD_TITLE: PI 40:8; 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=1100; MgfFile=160729_spleen_DHA_12_Neg; MgfId=582

CH$NAME: PI 40:8
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₇₉O₁₃P
CH$EXACT_MASS: 906.525832
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,41,44-49,52-56H,3-4,9-10,15-16,21-22,27-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY YBEMGRPVONAHOT-CKKCRWTASA-N
CH$LINK: PUBCHEM CID:138302649

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 8.071504
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 905.5188

PK$SPLASH: splash10-0a4i-0020000009-d7dd55f826ff45f03fec
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  241.009 162 176
  279.226 152 165
  283.252 33 35
  303.231 81 88
  327.227 60 65
  415.227 40 43
  439.218 20 21
  577.278 50 54
  595.301 33 35
  601.275 30 32
  625.28 30 32
  843.394 20 21
  875.444 20 21
  904.973 20 21
  905.427 40 43
  905.516 918 999
  905.54 408 444
  905.573 132 143
//