ACCESSION: MSBNK-RIKEN_IMS-LQB00331
RECORD_TITLE: PS 37:4; 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=1419; MgfFile=160729_spleen_AA_18_Neg; MgfId=672

CH$NAME: PS 37:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₃H₇₆NO₁₀P
CH$EXACT_MASS: 797.520682
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,39-40H,3-4,6,8-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,23-21-
CH$LINK: INCHIKEY NYRLAGYOGZBIFV-UMWXEKTDSA-N
CH$LINK: PUBCHEM CID:138224168

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 8.534056
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 796.5157

PK$SPLASH: splash10-0aos-0051400900-f03183fbf9d2cd682212
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  152.988 25 30
  152.997 146 176
  181.092 10 12
  255.228 10 12
  259.243 30 36
  268.411 15 18
  269.245 826 999
  269.258 249 301
  281.253 21 25
  282.257 10 12
  283.267 53 64
  301.221 20 24
  303.228 391 473
  329.249 35 42
  403.258 20 24
  405.237 417 504
  405.25 138 167
  423.234 60 72
  423.252 147 177
  423.273 30 36
  439.22 60 72
  439.239 40 48
  480.305 15 18
  695.471 10 12
  709.458 127 153
  709.48 646 782
  709.505 148 179
  709.525 35 42
  722.494 25 30
  722.545 80 96
  764.488 25 30
  778.546 10 12
  796.424 16 19
  796.47 56 67
  796.478 87 105
  796.501 352 426
  796.528 183 221
  796.539 152 184
  796.55 66 79
  796.589 31 37
  796.614 16 19
//