ACCESSION: MSBNK-RIKEN_IMS-LQB00686
RECORD_TITLE: PI 38:6; 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 kidney; TwoDicalId=14; MgfFile=160827_Kidney_DHA_Neg_14; MgfId=826

CH$NAME: PI 38:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₇₉O₁₃P
CH$EXACT_MASS: 882.525832
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY FPHAZHKZJQOPBU-LGFBOSHVSA-N
CH$LINK: PUBCHEM CID:138154339

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 8.246706
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 881.514

PK$SPLASH: splash10-001i-0031010090-b0af275c67f35614a6ce
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  78.958 1041 7
  95.084 60 0
  96.97 295 2
  121.099 63 0
  134.988 61 0
  152.995 2178 15
  163.146 63 0
  175.148 121 0
  177.091 60 0
  177.166 161 1
  189.162 80 0
  191.173 112 0
  191.184 112 0
  203.182 90 0
  223.0 2963 21
  229.193 796 5
  240.257 154 1
  241.011 14205 102
  249.187 166 1
  254.442 191 1
  255.231 18675 134
  256.235 106 0
  257.238 58 0
  259.021 1418 10
  279.235 50 0
  281.236 57 0
  282.342 63 0
  283.243 6406 46
  297.034 2713 19
  309.209 60 0
  309.237 70 0
  315.048 989 7
  326.212 121 0
  327.231 12916 93
  328.232 58 0
  333.066 40 0
  390.002 43 0
  391.176 52 0
  391.223 11541 83
  392.223 163 1
  393.218 28 0
  409.232 1040 7
  410.245 40 0
  437.248 62 0
  463.221 1428 10
  479.251 53 0
  480.304 43 0
  481.235 60 0
  491.984 50 0
  497.244 120 0
  551.266 51 0
  551.549 80 0
  553.2 50 0
  553.275 12454 89
  570.276 42 0
  571.284 4182 30
  625.238 351 2
  625.269 1623 11
  625.295 436 3
  625.305 237 1
  625.331 61 0
  643.257 132 0
  643.284 184 1
  643.305 121 0
  719.407 53 0
  719.455 339 2
  719.486 185 1
  721.412 43 0
  721.466 91 0
  721.51 50 0
  761.482 40 0
  807.516 152 1
  807.546 70 0
  821.554 43 0
  831.492 30 0
  849.475 80 0
  863.528 70 0
  878.669 141 1
  878.687 153 1
  878.716 388 2
  878.76 257 1
  878.835 60 0
  880.063 63 0
  880.46 103 0
  880.551 55 0
  881.278 66 0
  881.376 107 0
  881.513 138546 999
  882.084 83 0
  882.182 87 0
  882.494 203 1
  882.515 277 1
  882.539 123 0
  882.567 81 0
  883.924 89 0
//