ACCESSION: MSBNK-RIKEN_IMS-LQB00290
RECORD_TITLE: PI 32:1; LC-ESI-QTOF; MS2
DATE: 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=2657; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=755

CH$NAME: PI 32:1
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₁H₇₇O₁₃P
CH$EXACT_MASS: 809.03
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36-41,44-48H,3-13,15,17-32H2,1-2H3,(H,49,50)/b16-14-
CH$LINK: INCHIKEY QAWXBJDYTIBLRK-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:138241787

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 8.198328
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 807.5014

PK$SPLASH: splash10-0a4i-0031000090-ee7ba365f289c143e04b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  152.996 30 45
  158.975 30 45
  222.999 20 30
  241.017 40 60
  253.216 70 105
  255.231 121 182
  259.021 30 45
  269.246 60 90
  283.244 30 45
  284.262 20 30
  297.039 20 30
  327.234 60 90
  389.208 20 30
  391.231 60 90
  415.348 20 30
  551.26 20 30
  553.279 60 90
  720.502 40 60
  807.461 101 152
  807.496 662 999
  807.522 235 354
//