ACCESSION: MSBNK-RIKEN_IMS-LQB00723
RECORD_TITLE: PS 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 kidney; TwoDicalId=208; MgfFile=160827_Kidney_AA_Neg_16; MgfId=917

CH$NAME: PS 38:5
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₇₆NO₁₀P
CH$EXACT_MASS: 809.520682
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-,30-28-
CH$LINK: INCHIKEY DERBZMCOPJTRSZ-GLWDABGQSA-N
CH$LINK: PUBCHEM CID:138142497

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 8.495248
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 808.5079

PK$SPLASH: splash10-05ai-0192600770-e692cd281a9b763b021f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  78.959 356 43
  96.969 64 7
  140.011 61 7
  152.994 1255 151
  171.004 63 7
  196.041 30 3
  203.184 60 7
  229.196 50 6
  255.227 264 31
  255.237 122 14
  256.235 162 19
  257.226 276 33
  281.249 90 10
  282.376 60 7
  283.23 115 13
  283.262 8269 999
  283.312 51 6
  301.213 2317 280
  327.229 379 45
  329.238 60 7
  343.212 50 6
  343.239 100 12
  391.235 111 13
  392.221 75 9
  409.231 60 7
  417.24 50 6
  419.252 3976 480
  437.203 378 45
  437.218 234 28
  437.263 1363 164
  437.281 326 39
  455.208 116 14
  498.258 50 6
  524.276 53 6
  647.466 43 5
  648.455 131 15
  721.421 211 25
  721.472 7597 918
  740.504 30 3
  790.473 43 5
  790.515 70 8
  790.541 111 13
  805.922 31 3
  808.432 185 22
  808.502 7440 899
  808.548 537 64
  808.59 92 11
  809.471 60 7
  809.515 90 10
//