ACCESSION: MSBNK-RIKEN_IMS-LQB00699
RECORD_TITLE: PI 40:6; 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=8; MgfFile=160827_Kidney_DHA_Neg_14; MgfId=959

CH$NAME: PI 40:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₃O₁₃P
CH$EXACT_MASS: 910.557132
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H83O13P/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/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY DJVOKHFQPGWUPK-HSBBONCLSA-N
CH$LINK: PUBCHEM CID:138144195

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 8.653857
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 909.5445

PK$SPLASH: splash10-0a4i-0031110009-87750982a5ebb794c748
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  78.958 1444 6
  93.071 80 0
  96.967 398 1
  117.068 60 0
  121.103 100 0
  133.099 80 0
  134.987 141 0
  135.115 90 0
  149.134 122 0
  152.995 3852 17
  161.132 110 0
  163.074 70 0
  163.147 143 0
  171.0 71 0
  175.146 70 0
  177.157 142 0
  177.166 214 0
  189.163 101 0
  191.178 335 1
  203.181 114 0
  223.0 5252 23
  229.195 1246 5
  238.987 75 0
  239.0 103 0
  240.001 60 0
  241.011 24882 112
  249.181 245 1
  249.201 80 0
  255.211 161 0
  259.02 2488 11
  271.168 63 0
  282.364 142 0
  283.262 35783 162
  284.24 74 0
  284.267 399 1
  285.273 152 0
  297.036 4493 20
  309.222 178 0
  315.047 1807 8
  326.204 168 0
  327.186 65 0
  327.231 22490 102
  327.273 76 0
  328.237 188 0
  341.01 91 0
  385.231 73 0
  419.254 19876 90
  420.253 406 1
  420.275 61 0
  421.242 83 0
  437.246 670 3
  437.259 72 0
  437.266 1828 8
  438.285 141 0
  439.264 76 0
  461.253 63 0
  463.225 3062 13
  464.217 90 0
  479.516 134 0
  481.234 150 0
  489.262 74 0
  501.23 45 0
  505.726 61 0
  507.254 50 0
  507.831 52 0
  509.312 65 0
  516.044 46 0
  516.789 55 0
  518.742 58 0
  525.279 122 0
  525.45 45 0
  563.789 60 0
  579.472 114 0
  580.278 70 0
  581.305 24808 112
  582.297 52 0
  597.445 105 0
  598.306 73 0
  599.316 7421 33
  599.372 72 0
  616.058 47 0
  625.231 310 1
  625.267 3070 13
  625.289 1557 7
  625.321 179 0
  643.263 112 0
  643.29 285 1
  643.319 101 0
  747.436 71 0
  747.472 562 2
  747.498 1204 5
  747.52 246 1
  747.549 120 0
  748.461 80 0
  748.494 101 0
  749.465 142 0
  749.478 276 1
  749.508 654 2
  789.475 86 0
  789.529 60 0
  817.472 64 0
  817.495 143 0
  817.531 112 0
  831.509 93 0
  835.538 70 0
  835.592 60 0
  859.482 100 0
  859.528 111 0
  877.476 184 0
  877.515 866 3
  877.56 174 0
  891.514 163 0
  906.637 959 4
  906.677 947 4
  906.767 141 0
  908.276 60 0
  908.395 202 0
  908.561 101 0
  908.592 70 0
  908.636 80 0
  909.214 60 0
  909.306 90 0
  909.364 132 0
  909.398 56 0
  909.542 220458 999
  910.323 135 0
  910.523 444 2
  910.556 837 3
  910.782 113 0
  911.044 90 0
  911.114 82 0
  911.301 108 0
//