ACCESSION: MSBNK-RIKEN_IMS-LQB00292
RECORD_TITLE: PI 34:1; 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=271; MgfFile=160907_Small_Intestine_DHA_Neg_11_never; MgfId=904

CH$NAME: PI 34:1
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₃H₈₁O₁₃P
CH$EXACT_MASS: 837.084
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-
CH$LINK: INCHIKEY PDLAMJKMOKWLAJ-ZCXUNETKSA-N
CH$LINK: PUBCHEM CID:138234040

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 8.577491
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 835.5323

PK$SPLASH: splash10-000i-0030010090-f6741120e4ee3c512318
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.959 143 7
  152.995 295 16
  204.988 30 1
  223.002 427 23
  241.01 1254 68
  253.217 40 2
  255.232 2253 123
  256.231 63 3
  259.02 111 6
  279.232 143 7
  281.189 21 1
  281.246 2301 126
  282.257 20 1
  283.26 71 3
  297.032 142 7
  297.046 91 4
  297.097 20 1
  315.046 101 5
  335.605 20 1
  391.222 1051 57
  392.233 20 1
  409.235 80 4
  417.238 255 13
  419.254 30 1
  463.564 20 1
  524.799 23 1
  551.503 20 1
  553.275 1367 74
  565.8 20 1
  571.279 183 10
  571.316 30 1
  579.275 173 9
  579.299 194 10
  597.304 50 2
  673.492 60 3
  699.476 20 1
  753.519 35 1
  757.489 30 1
  785.505 20 1
  803.498 91 4
  832.863 40 2
  832.944 20 1
  835.198 22 1
  835.456 50 2
  835.528 18261 999
  835.64 34 1
  836.519 20 1
//