ACCESSION: MSBNK-RIKEN_IMS-LQB00315
RECORD_TITLE: PI 36:3; 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=219; MgfFile=160902_Heart_DHA_Neg_14; MgfId=544

CH$NAME: PI 36:3
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40-45,48-52H,3-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-
CH$LINK: INCHIKEY MXJMOLQIXMJUEL-RQOIEFAZSA-N
CH$LINK: PUBCHEM CID:138215541

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 8.348083
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 859.5303

PK$SPLASH: splash10-0a4i-0020000090-d8f781a5c992983a2b83
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  78.963 20 1
  96.968 16 1
  134.985 10 0
  152.994 139 11
  158.97 9 0
  171.015 7 0
  222.999 204 17
  241.012 774 65
  255.233 16 1
  259.023 104 8
  278.359 16 1
  279.232 1180 99
  281.247 1402 117
  297.036 126 10
  315.045 47 3
  415.221 110 9
  417.238 643 54
  417.267 30 2
  435.246 64 5
  504.269 7 0
  523.265 7 0
  541.704 9 0
  577.272 153 12
  577.306 24 2
  579.262 37 3
  579.291 559 46
  581.298 7 0
  595.298 13 1
  597.295 122 10
  597.32 41 3
  697.463 22 1
  699.487 14 1
  783.609 23 1
  785.535 24 2
  785.615 9 0
  856.812 37 3
  858.573 9 0
  859.439 19 1
  859.532 11894 999
  859.718 10 0
  859.89 11 0
  860.248 11 0
  860.534 38 3
//