ACCESSION: MSBNK-RIKEN_IMS-LQB00301
RECORD_TITLE: PI 35:2; 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 heart; TwoDicalId=1898; MgfFile=160902_Heart_DHA_Neg_15; MgfId=540

CH$NAME: PI 35:2
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₄H₈₁O₁₃P
CH$EXACT_MASS: 848.541482
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)56-36(35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)34-54-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,36,39-44,47-51H,3-10,12,14-16,18,20-35H2,1-2H3,(H,52,53)/b13-11-,19-17-
CH$LINK: INCHIKEY AJAKJCJJRMUWFW-OHNCOSGTSA-N
CH$LINK: PUBCHEM CID:138118668

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 8.489993
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 847.5332

PK$SPLASH: splash10-0002-0020000090-d22700d659cc1b949588
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  139.007 4 2
  152.993 12 7
  171.109 4 2
  222.999 30 18
  241.011 118 74
  259.025 4 2
  269.247 157 99
  279.231 144 91
  281.248 10 6
  283.237 12 7
  283.264 10 6
  293.215 6 3
  295.234 9 5
  296.239 9 5
  297.037 20 12
  309.281 4 2
  310.188 4 2
  315.049 8 5
  327.233 6 3
  405.229 30 18
  405.243 52 32
  415.22 17 10
  423.253 12 7
  518.981 4 2
  567.29 112 70
  567.341 9 5
  577.275 16 10
  585.295 20 12
  595.284 5 3
  655.558 4 2
  662.834 4 2
  685.472 6 3
  787.487 12 7
  787.634 4 2
  844.866 10 6
  847.531 1581 999
  847.624 10 6
  848.525 4 2
//