ACCESSION: MSBNK-RIKEN_IMS-LQB00298
RECORD_TITLE: PI 36:5; 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 small intestine; TwoDicalId=146; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=752

CH$NAME: PI 36:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₇₇O₁₃P
CH$EXACT_MASS: 856.510182
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY FQGSWQFJOVVRRB-LPHKCNJWSA-N
CH$LINK: PUBCHEM CID:138154651

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 8.082557
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 855.503

PK$SPLASH: splash10-0a4i-0021000090-9d2f7d0cb0ba2378eda7
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  152.995 183 13
  196.037 60 4
  203.183 40 3
  223.0 234 17
  241.01 1386 105
  255.233 1824 138
  257.224 235 17
  257.237 82 6
  259.021 132 10
  283.264 171 13
  284.266 182 13
  293.2 20 1
  297.037 151 11
  301.217 1041 79
  315.047 100 7
  391.221 754 57
  405.27 20 1
  409.236 35 2
  437.212 112 8
  471.961 20 1
  479.177 20 1
  480.305 91 6
  481.305 92 7
  553.255 224 17
  553.276 632 48
  571.288 305 23
  599.246 112 8
  599.274 71 5
  599.305 35 2
  617.264 30 2
  693.426 50 3
  693.474 30 2
  705.459 40 3
  763.437 20 1
  781.518 50 3
  823.482 70 5
  837.507 20 1
  852.774 42 3
  854.221 20 1
  854.563 20 1
  855.211 16 1
  855.372 22 1
  855.5 13131 999
  855.566 120 9
  855.713 35 2
  856.506 40 3
//