ACCESSION: MSBNK-RIKEN_IMS-LQB00690
RECORD_TITLE: PI 37:5; 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=1368; MgfFile=160907_Small_Intestine_EPA_Neg_07; MgfId=881

CH$NAME: PI 37:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₆H₇₉O₁₃P
CH$EXACT_MASS: 870.525832
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,38,41-46,49-53H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,23-21-,29-27-
CH$LINK: INCHIKEY DGRNZNZECRXZCS-VZVMVVDZSA-N
CH$LINK: PUBCHEM CID:138143153

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 8.259072
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 869.5164

PK$SPLASH: splash10-014i-0010000090-ea224caa7378403cdbc0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  100.933 15 39
  223.0 10 26
  241.012 40 106
  255.233 10 26
  256.236 16 42
  257.225 10 26
  269.251 45 119
  301.212 45 119
  303.231 10 26
  405.241 30 79
  481.341 10 26
  494.349 30 79
  495.358 5 13
  503.289 10 26
  567.279 30 79
  567.301 30 79
  707.462 16 42
  795.522 20 53
  837.468 15 39
  851.57 30 79
  858.52 36 95
  869.495 285 759
  869.521 375 999
  869.552 75 199
  869.592 35 93
//