ACCESSION: MSBNK-RIKEN_IMS-LQB00310
RECORD_TITLE: PI 38:5; 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 liver; TwoDicalId=29; MgfFile=160824_Liver_EPA_Neg_07_never; MgfId=535

CH$NAME: PI 38:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₁O₁₃P
CH$EXACT_MASS: 884.541482
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-
CH$LINK: INCHIKEY SUYDNPBYMBTSMM-GLWDABGQSA-N
CH$LINK: PUBCHEM CID:138265138

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 8.462485
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 883.532

PK$SPLASH: splash10-001i-0020010090-528a2e4ff29722b6cecf
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  78.958 724 6
  96.969 141 1
  134.983 81 0
  152.994 1398 12
  171.002 93 0
  203.18 460 4
  223.002 2333 20
  223.17 102 0
  224.196 100 0
  224.208 70 0
  229.195 70 0
  240.263 127 1
  241.011 10122 89
  255.231 92 0
  257.215 497 4
  257.228 2062 18
  259.021 969 8
  281.248 52 0
  282.378 85 0
  283.201 83 0
  283.263 15279 135
  284.268 156 1
  297.038 1581 14
  299.194 51 0
  300.284 74 0
  301.216 10975 97
  303.227 117 1
  315.045 765 6
  417.235 61 0
  417.941 50 0
  419.256 7881 69
  420.233 71 0
  432.42 70 0
  437.208 990 8
  437.268 673 5
  455.229 80 0
  485.704 30 0
  490.461 30 0
  520.199 30 0
  525.261 30 0
  553.259 30 0
  564.52 30 0
  579.472 64 0
  581.304 10348 91
  599.227 276 2
  599.257 1436 12
  599.296 1068 9
  599.323 1590 14
  600.331 30 0
  617.251 82 0
  617.288 131 1
  721.444 60 0
  721.485 90 0
  723.485 70 0
  763.484 33 0
  805.49 23 0
  809.557 63 0
  851.503 40 0
  865.522 55 0
  880.709 244 2
  880.749 215 1
  880.804 81 0
  881.351 42 0
  882.533 53 0
  882.663 40 0
  883.239 55 0
  883.358 70 0
  883.526 112849 999
  883.714 76 0
  884.047 45 0
  884.535 378 3
  884.591 80 0
//