ACCESSION: MSBNK-RIKEN_IMS-LQB00706
RECORD_TITLE: PI 40:7; 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 muscle; TwoDicalId=199; MgfFile=160824_Muscle_DHA_Neg_12; MgfId=556

CH$NAME: PI 40:7
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₁O₁₃P
CH$EXACT_MASS: 908.541482
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H81O13P/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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY QHPDGSFYNQHVMI-HILQMKNTSA-N
CH$LINK: PUBCHEM CID:138243885

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 8.302807
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 907.5339

PK$SPLASH: splash10-0a4i-0020000009-40a0ec61f5236010c6e8
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  78.959 78 3
  96.969 22 1
  134.98 16 0
  152.995 218 10
  222.998 273 13
  229.192 51 2
  229.208 16 0
  240.259 18 0
  241.01 1348 65
  249.179 20 0
  249.205 12 0
  255.237 16 0
  259.018 195 9
  280.376 22 1
  281.247 2414 116
  282.246 34 1
  283.242 511 24
  283.267 16 0
  297.038 274 13
  309.229 13 0
  315.045 134 6
  327.23 1070 51
  327.264 23 1
  417.198 16 0
  417.237 1156 55
  417.276 30 1
  435.229 37 1
  435.252 95 4
  463.218 156 7
  463.243 33 1
  505.232 13 0
  523.279 13 0
  577.282 9 0
  579.286 1324 63
  579.332 41 1
  597.233 9 0
  597.296 256 12
  597.323 96 4
  625.24 34 1
  625.277 165 7
  643.29 36 1
  745.475 34 1
  746.434 9 0
  747.482 24 1
  755.066 7 0
  807.529 6 0
  817.512 7 0
  821.488 6 0
  822.507 5 0
  825.478 6 0
  829.55 10 0
  833.54 21 1
  847.492 11 0
  847.549 13 0
  857.491 10 0
  857.553 6 0
  861.487 6 0
  863.621 6 0
  875.492 36 1
  889.543 20 0
  904.631 32 1
  904.663 37 1
  904.706 46 2
  906.997 10 0
  907.388 10 0
  907.441 65 3
  907.53 20709 999
  907.635 53 2
  908.498 31 1
  908.544 47 2
  908.586 23 1
  909.479 10 0
//