ACCESSION: MSBNK-RIKEN_IMS-LQB00336
RECORD_TITLE: PS 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 spleen; TwoDicalId=70; MgfFile=160729_spleen_AA_17_Neg_never; MgfId=860

CH$NAME: PS 38:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₇₈NO₁₀P
CH$EXACT_MASS: 811.536332
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO10P/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/h5,7,11,13,17,19,22,24,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-
CH$LINK: INCHIKEY IULWELDCBXQXED-ZKVKLVECSA-N
CH$LINK: PUBCHEM CID:138181120

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 8.778674
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 810.5303

PK$SPLASH: splash10-02h9-0193800860-ab4ab8be29ad87c3c214
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  78.959 885 36
  96.968 182 7
  113.099 60 2
  134.983 53 2
  140.009 60 2
  152.995 4030 168
  170.998 81 3
  196.039 91 3
  205.199 51 2
  219.142 50 2
  247.17 110 4
  255.231 346 14
  259.245 326 13
  267.264 79 3
  275.165 70 2
  282.371 103 4
  283.264 23975 999
  301.243 92 3
  301.257 208 8
  303.233 6563 273
  327.233 200 8
  329.234 111 4
  329.253 90 3
  331.264 111 4
  345.224 206 8
  345.243 1245 51
  347.255 244 10
  373.278 124 5
  391.225 90 3
  409.235 90 3
  417.938 71 2
  419.257 14071 586
  420.262 114 4
  435.89 61 2
  437.265 6357 265
  439.225 2063 86
  446.291 121 5
  457.217 183 7
  457.234 255 10
  457.259 133 5
  464.304 317 13
  464.325 224 9
  480.307 50 2
  482.299 30 1
  492.334 20 0
  506.279 20 0
  523.336 20 0
  524.264 40 1
  524.325 35 1
  544.239 30 1
  547.305 20 0
  548.269 33 1
  567.508 150 6
  721.239 60 2
  722.478 130 5
  723.344 57 2
  723.496 22032 918
  724.515 43 1
  736.525 43 1
  749.52 43 1
  765.521 50 2
  792.501 112 4
  792.538 204 8
  792.56 296 12
  792.586 173 7
  808.007 83 3
  810.456 112 4
  810.529 17026 710
  810.61 80 3
  810.649 40 1
  811.514 84 3
  811.557 50 2
//