ACCESSION: MSBNK-RIKEN_IMS-LQB00679
RECORD_TITLE: PI 34:2; 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 small intestine; TwoDicalId=47; MgfFile=160907_Small_Intestine_DHA_Neg_11_never; MgfId=812

CH$NAME: PI 34:2
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₃H₇₉O₁₃P
CH$EXACT_MASS: 834.525832
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H79O13P/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/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-
CH$LINK: INCHIKEY BSNJSZUDOMPYIR-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:138130059

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 8.299026
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 833.5173

PK$SPLASH: splash10-001i-0040010090-5b0780b17fe05fb36f9d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.958 438 6
  96.97 131 1
  134.981 40 0
  152.993 1389 20
  223.0 1438 21
  240.249 52 0
  241.01 5741 86
  253.216 65 0
  254.43 75 1
  255.231 10792 162
  259.02 628 9
  278.354 123 1
  278.375 62 0
  279.232 11015 165
  279.268 69 1
  280.232 63 0
  295.223 40 0
  297.037 1277 19
  315.047 347 5
  389.995 52 0
  391.189 72 1
  391.223 4464 67
  392.221 73 1
  409.229 387 5
  409.258 40 0
  415.222 815 12
  497.25 50 0
  551.541 40 0
  553.272 5285 79
  571.283 1000 15
  571.308 112 1
  577.237 60 0
  577.272 877 13
  595.272 71 1
  595.296 111 1
  671.47 152 2
  673.462 40 0
  759.529 90 1
  830.888 317 4
  831.596 30 0
  832.493 36 0
  833.201 33 0
  833.374 43 0
  833.512 66572 999
  833.586 90 1
  834.346 66 0
  834.513 181 2
//