ACCESSION: MSBNK-RIKEN_IMS-LQB00312
RECORD_TITLE: PI 40:5; 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 spleen; TwoDicalId=21; MgfFile=160729_spleen_EPA_08_Neg; MgfId=716

CH$NAME: PI 40:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₅O₁₃P
CH$EXACT_MASS: 912.572782
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-
CH$LINK: INCHIKEY QLABQLNIHHHJCI-NIZIMQIGSA-N
CH$LINK: PUBCHEM CID:138244996

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 8.794852
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 911.5652

PK$SPLASH: splash10-03di-0010000009-3b8e64914fe9d75b1d1a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  78.958 190 2
  96.963 45 0
  96.97 60 0
  152.995 600 8
  171.006 36 0
  204.991 30 0
  219.146 35 0
  223.0 958 14
  231.211 41 0
  240.266 30 0
  241.011 3981 58
  242.014 27 0
  251.196 25 0
  259.021 341 5
  282.375 65 0
  283.264 5796 85
  284.268 81 1
  285.255 265 3
  285.277 45 0
  297.036 755 11
  303.226 65 0
  309.278 75 1
  311.238 50 0
  315.046 286 4
  327.234 30 0
  328.221 30 0
  329.247 4908 72
  329.288 42 0
  330.254 60 0
  419.22 93 1
  419.254 2897 42
  420.259 35 0
  437.267 249 3
  445.272 35 0
  465.24 505 7
  466.241 25 0
  520.493 27 0
  525.281 30 0
  579.462 20 0
  581.283 592 8
  581.309 3414 50
  599.308 407 5
  599.324 510 7
  607.321 62 0
  627.287 595 8
  627.316 123 1
  645.288 75 1
  645.308 40 0
  645.332 30 0
  723.489 80 1
  749.463 28 0
  749.492 158 2
  749.526 132 1
  751.497 60 0
  751.535 65 0
  791.514 15 0
  819.538 31 0
  829.491 17 0
  829.544 20 0
  833.527 26 0
  861.525 45 0
  879.515 50 0
  879.542 55 0
  893.506 25 0
  908.635 70 1
  908.689 336 4
  908.739 40 0
  910.505 25 0
  910.603 28 0
  911.184 31 0
  911.463 65 0
  911.564 67894 999
  911.797 26 0
  911.992 34 0
  912.263 32 0
  912.502 28 0
  912.554 323 4
  912.597 137 2
  913.582 30 0
//