ACCESSION: MSBNK-RIKEN_IMS-LQB00306
RECORD_TITLE: PI 36:2; 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 spleen; TwoDicalId=65; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=858

CH$NAME: PI 36:2
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₈₃O₁₃P
CH$EXACT_MASS: 862.557132
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-
CH$LINK: INCHIKEY KZVRAFHIKMDULK-MLWYYCKJSA-N
CH$LINK: PUBCHEM CID:138199526

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 8.773114
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 861.5504

PK$SPLASH: splash10-03di-0030000090-6727cdcd15e0eb8a7e24
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.958 500 5
  96.968 163 1
  134.988 40 0
  150.979 31 0
  152.994 1185 12
  223.0 1510 16
  238.983 31 0
  240.256 51 0
  241.011 7348 79
  253.219 100 1
  255.234 41 0
  259.02 725 7
  278.357 72 0
  279.132 43 0
  279.198 43 0
  279.232 10391 112
  281.25 185 2
  282.368 42 0
  283.264 11898 129
  284.258 83 0
  297.037 1417 15
  307.264 84 0
  315.047 562 6
  415.221 839 9
  417.232 43 0
  417.94 62 0
  419.257 5285 57
  420.26 66 0
  433.223 43 0
  437.269 417 4
  504.568 40 0
  525.265 60 0
  553.284 53 0
  559.456 71 0
  577.226 40 0
  577.258 500 5
  577.281 908 9
  579.322 47 0
  579.457 43 0
  581.28 1322 14
  581.311 5657 61
  581.365 121 1
  595.291 141 1
  595.324 80 0
  599.288 266 2
  599.326 836 9
  599.367 60 0
  699.448 60 0
  699.498 581 6
  700.518 70 0
  701.482 111 1
  701.53 111 1
  741.499 43 0
  769.482 90 0
  769.53 53 0
  774.522 50 0
  811.497 142 1
  829.513 377 4
  858.787 91 0
  858.82 254 2
  858.862 71 0
  860.635 43 0
  861.336 115 1
  861.547 92120 999
  861.994 80 0
  862.104 48 0
  862.547 572 6
  862.576 112 1
//