ACCESSION: MSBNK-RIKEN_IMS-LQB00308
RECORD_TITLE: PI 38:4; 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 brain; TwoDicalId=2; MgfFile=160720_brain_AA_19_Neg; MgfId=801

CH$NAME: PI 38:4
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₃O₁₃P
CH$EXACT_MASS: 886.557132
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H83O13P/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/h5,7,11,13,17,19,22,24,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-
CH$LINK: INCHIKEY OJESNYFIPWSOPO-ZKVKLVECSA-N
CH$LINK: PUBCHEM CID:138227586

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 8.754183
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 885.5508

PK$SPLASH: splash10-000i-0042120090-5bab9e9e552bea63ed79
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  78.959 5271 17
  96.969 1396 4
  125.023 50 0
  134.984 392 1
  150.98 40 0
  152.52 60 0
  152.996 13074 43
  161.049 65 0
  163.073 85 0
  171.005 250 0
  177.092 86 0
  186.981 50 0
  191.111 80 0
  204.982 75 0
  204.991 173 0
  205.132 35 0
  205.196 1673 5
  217.196 95 0
  222.306 72 0
  223.001 18754 62
  231.203 56 0
  231.216 152 0
  238.992 40 0
  240.261 347 1
  240.311 35 0
  240.944 35 0
  241.012 62220 208
  245.149 35 0
  258.426 37 0
  259.022 6284 21
  259.244 8309 27
  259.273 76 0
  267.21 40 0
  282.383 259 0
  282.958 42 0
  283.098 37 0
  283.263 76061 255
  283.976 50 0
  284.265 428 1
  285.22 493 1
  286.393 51 0
  293.025 35 0
  297.037 13999 46
  301.221 162 0
  302.284 401 1
  302.428 37 0
  303.232 78574 263
  303.561 44 0
  304.236 298 1
  304.38 50 0
  306.626 48 0
  307.506 36 0
  308.032 49 0
  308.129 51 0
  308.49 38 0
  315.008 41 0
  315.049 5528 18
  333.059 50 0
  355.664 53 0
  357.355 50 0
  417.924 65 0
  417.942 60 0
  417.965 57 0
  419.255 62917 211
  420.262 207 0
  437.266 5261 17
  437.854 50 0
  438.257 40 0
  438.274 56 0
  439.225 8017 26
  439.287 39 0
  457.231 188 0
  457.252 91 0
  477.05 63 0
  481.2 73 0
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  882.685 263 0
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  882.813 338 1
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  885.322 102 0
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  885.547 297861 999
  886.549 2765 9
  886.782 15596 52
  886.817 5444 18
  886.84 4092 13
  887.041 6248 20
  887.081 413 1
  887.116 512 1
  887.261 8759 29
  887.33 102 0
  887.483 3045 10
  887.747 1037 3
  887.846 98 0
  887.915 48 0
  887.942 127 0
  888.166 188 0
  888.207 165 0
  888.55 95 0
  890.474 77 0
  891.018 95 0
//