ACCESSION: MSBNK-RIKEN_IMS-LQB00705
RECORD_TITLE: PI 40:6; 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=407; MgfFile=160729_spleen_EPA_06_Neg; MgfId=592

CH$NAME: PI 40:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₃O₁₃P
CH$EXACT_MASS: 910.557132
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O13P/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/h5,7,11,13,17-19,21-23,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY CVDYOYNJWLXMAW-LKVUMQLBSA-N
CH$LINK: PUBCHEM CID:138139338

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 8.435534
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 909.5504

PK$SPLASH: splash10-0a4i-0011000009-fa3463ad3f3d99f0d748
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  152.993 91 11
  222.998 122 15
  241.01 500 62
  255.236 30 3
  259.019 50 6
  259.238 20 2
  281.249 540 67
  297.036 104 13
  303.215 40 5
  303.232 225 28
  307.252 111 13
  307.266 296 37
  309.277 20 2
  311.244 20 2
  315.045 33 4
  329.247 469 59
  417.236 265 33
  435.265 23 2
  443.254 202 25
  465.239 30 3
  493.398 20 2
  527.632 20 2
  579.273 101 12
  579.301 214 26
  597.308 90 11
  601.266 43 5
  605.286 101 12
  605.321 102 12
  623.324 50 6
  627.29 110 13
  747.497 40 5
  749.486 35 4
  822.523 20 2
  835.549 20 2
  906.659 41 5
  906.717 40 5
  909.521 1265 159
  909.554 7942 999
  909.601 855 107
  910.546 40 5
//