ACCESSION: MSBNK-RIKEN_IMS-LQB00317
RECORD_TITLE: PI 38:5; 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=69; MgfFile=160729_spleen_EPA_07_Neg; MgfId=691

CH$NAME: PI 38:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₁O₁₃P
CH$EXACT_MASS: 884.541482
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,39,42-47,50-54H,3-4,6,8-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY XGZVRASBCZTHNO-HAGCXRLMSA-N
CH$LINK: PUBCHEM CID:138296016

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 8.352509
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 883.5337

PK$SPLASH: splash10-001i-0011000090-0b1b5d188ee1d5f8d5a8
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  78.955 162 2
  78.961 116 1
  96.967 80 1
  134.981 25 0
  152.995 729 11
  171.005 25 0
  204.988 35 0
  205.192 71 1
  223.0 989 15
  231.212 30 0
  240.259 25 0
  241.011 4161 65
  251.2 38 0
  255.233 2600 40
  257.23 40 0
  259.02 286 4
  259.242 222 3
  280.372 46 0
  281.248 3638 56
  283.254 40 0
  283.266 105 1
  285.257 186 2
  297.036 768 12
  301.206 45 0
  301.222 57 0
  303.232 3129 48
  315.049 352 5
  329.246 2880 45
  391.222 1371 21
  409.233 131 2
  417.239 1653 25
  417.285 30 0
  419.26 55 0
  435.242 125 1
  435.271 45 0
  439.219 171 2
  439.243 55 0
  465.244 202 3
  486.939 28 0
  497.25 40 0
  553.272 1689 26
  553.297 573 8
  571.247 40 0
  571.269 153 2
  571.291 235 3
  579.287 1903 29
  579.308 488 7
  581.316 65 1
  597.265 44 0
  597.302 377 5
  597.33 71 1
  597.355 30 0
  599.285 25 0
  601.271 333 5
  619.279 50 0
  627.266 80 1
  627.297 321 5
  627.334 35 0
  645.306 65 1
  721.459 20 0
  721.48 70 1
  723.495 35 0
  763.481 23 0
  796.496 41 0
  809.573 141 2
  809.616 374 5
  809.654 101 1
  823.591 31 0
  823.652 70 1
  851.505 50 0
  865.522 28 0
  880.708 115 1
  880.755 100 1
  880.803 70 1
  882.346 21 0
  882.979 22 0
  883.29 36 0
  883.351 30 0
  883.533 63977 999
  883.631 64 1
  883.723 31 0
  883.816 33 0
  884.504 117 1
  884.535 188 2
  884.561 121 1
  884.994 21 0
//