ACCESSION: MSBNK-RIKEN_IMS-LQB00697
RECORD_TITLE: PI 40:4; 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=229; MgfFile=160729_spleen_AA_19_Neg; MgfId=957

CH$NAME: PI 40:4
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₇O₁₃P
CH$EXACT_MASS: 914.588432
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H87O13P/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/h5,7,11,13,17,19,21-22,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-
CH$LINK: INCHIKEY VTYLJIRGLIZEIC-PYQGTGCGSA-N
CH$LINK: PUBCHEM CID:138283546

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 9.142293
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 913.5835

PK$SPLASH: splash10-03di-0010000009-bfab842fe8bf4fc405eb
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  78.959 100 2
  96.971 16 0
  134.981 10 0
  152.994 213 5
  170.21 10 0
  223.001 438 11
  233.23 28 0
  240.259 11 0
  241.011 1719 46
  253.222 10 0
  259.013 55 1
  259.027 131 3
  283.263 2723 73
  284.271 33 0
  287.273 85 2
  297.034 341 9
  303.242 25 0
  315.049 106 2
  330.229 24 0
  331.261 2564 69
  419.256 1341 36
  420.261 20 0
  437.26 109 2
  467.251 192 5
  467.266 75 2
  485.279 26 0
  499.119 15 0
  501.282 15 0
  581.287 516 14
  581.311 1295 35
  599.288 66 1
  599.303 194 5
  599.328 158 4
  599.351 35 0
  629.275 54 1
  629.303 220 5
  629.321 148 4
  647.293 25 0
  663.537 20 0
  723.491 15 0
  749.505 33 0
  751.516 60 1
  753.514 25 0
  753.562 10 0
  793.515 15 0
  831.501 10 0
  839.585 16 0
  881.548 35 0
  910.655 55 1
  910.697 60 1
  910.743 43 1
  913.486 123 3
  913.576 36812 999
  913.673 169 4
  913.763 25 0
  914.049 26 0
  914.574 60 1
  914.616 50 1
  915.553 27 0
//