ACCESSION: MSBNK-RIKEN_IMS-LQB00288
RECORD_TITLE: PI 32:0; 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 kidney; TwoDicalId=164; MgfFile=160827_Kidney_AA_Neg_18; MgfId=910

CH$NAME: PI 32:0
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₁H₇₉O₁₃P
CH$EXACT_MASS: 811.0459999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H79O13P/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/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)
CH$LINK: INCHIKEY IBUKXRINTKQBRQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14185941

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 8.505555
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 809.5128

PK$SPLASH: splash10-0a4i-0041100190-5204eab05fe92f601ea8
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  78.96 460 14
  96.973 143 4
  152.996 1649 53
  223.001 705 22
  224.205 57 1
  227.191 60 1
  227.207 103 3
  241.01 2216 71
  254.437 73 2
  255.231 6443 207
  256.235 84 2
  257.225 146 4
  258.239 50 1
  259.02 166 5
  281.25 64 2
  282.376 63 2
  283.262 3496 112
  284.265 2320 74
  297.037 439 14
  301.215 989 31
  302.219 602 19
  302.237 124 3
  315.05 91 2
  391.22 2097 67
  392.225 103 3
  409.227 161 5
  419.229 122 3
  419.256 1561 50
  420.236 235 7
  420.259 1101 35
  437.197 101 3
  437.22 133 4
  437.265 1164 37
  438.198 91 2
  438.218 214 6
  438.248 152 4
  438.269 194 6
  438.287 143 4
  506.019 20 0
  520.974 21 0
  553.264 1856 59
  553.29 774 24
  553.319 61 1
  571.288 407 13
  581.306 100 3
  599.273 20 0
  647.46 20 0
  649.443 20 0
  649.531 20 0
  720.183 30 0
  721.421 30 0
  721.463 326 10
  721.51 143 4
  722.476 4524 145
  722.508 676 21
  749.498 46 1
  791.483 33 1
  791.549 33 1
  806.952 130 4
  807.753 33 1
  809.425 91 2
  809.509 31030 999
  810.51 87 2
//