ACCESSION: MSBNK-RIKEN_IMS-LQB00695
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=36; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=777

CH$NAME: PI 38:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₁O₁₃P
CH$EXACT_MASS: 884.541482
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$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/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-
CH$LINK: INCHIKEY SUYDNPBYMBTSMM-GLWDABGQSA-N
CH$LINK: PUBCHEM CID:138265138

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 8.47335
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 883.5339

PK$SPLASH: splash10-001i-0031010090-1c8807254285a4b41190
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  78.959 807 5
  96.968 346 2
  151.149 81 0
  152.996 1878 12
  171.007 130 0
  191.107 81 0
  203.182 584 3
  217.129 68 0
  223.0 3411 23
  223.172 71 0
  224.202 70 0
  229.19 50 0
  240.26 167 1
  241.012 15547 106
  255.233 67 0
  257.213 523 3
  257.23 2413 16
  259.023 1715 11
  281.249 141 0
  282.386 130 0
  283.208 107 0
  283.264 24496 167
  284.266 176 1
  297.036 2878 19
  300.273 110 0
  301.217 15866 108
  302.219 84 0
  303.228 82 0
  315.046 1101 7
  329.246 60 0
  417.242 110 0
  417.954 87 0
  419.255 11800 80
  420.251 85 0
  437.207 1419 9
  437.261 641 4
  437.283 183 1
  437.3 112 0
  455.222 90 0
  487.775 43 0
  489.258 40 0
  495.264 40 0
  496.914 40 0
  525.285 51 0
  553.276 43 0
  579.277 50 0
  579.3 102 0
  579.461 40 0
  581.306 15801 107
  582.323 68 0
  599.225 214 1
  599.243 142 0
  599.262 296 2
  599.321 3706 25
  617.253 193 1
  617.289 202 1
  721.471 202 1
  721.496 132 0
  721.539 30 0
  723.482 253 1
  805.496 30 0
  809.572 90 0
  823.628 41 0
  865.533 50 0
  880.682 102 0
  880.731 612 4
  880.764 520 3
  880.807 163 1
  882.497 60 0
  882.598 109 0
  883.144 66 0
  883.234 73 0
  883.39 134 0
  883.531 146433 999
  883.953 50 0
  884.448 89 0
  884.54 1241 8
  884.603 101 0
  884.788 50 0
  885.044 63 0
  887.292 50 0
//