ACCESSION: MSBNK-RIKEN_IMS-LQB00274
RECORD_TITLE: PG 38:7; 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=209; MgfFile=160729_spleen_EPA_09_Neg; MgfId=529

CH$NAME: PG 38:7
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₃O₁₀P
CH$EXACT_MASS: 792.494137
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-
CH$LINK: INCHIKEY DTYJSYMMNJFNCQ-WJFLDVDQSA-N
CH$LINK: PUBCHEM CID:138147428

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 7.740366
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 791.4865

PK$SPLASH: splash10-002f-0073000900-b5a3600834757ec941d4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  152.985 45 10
  152.999 55 12
  203.182 55 12
  253.208 65 15
  253.222 106 24
  255.226 20 4
  257.217 204 48
  257.231 199 46
  277.219 50 11
  279.231 4249 999
  283.21 26 6
  283.253 43 10
  283.276 35 8
  291.191 30 7
  293.217 23 5
  297.243 15 3
  300.278 15 3
  301.216 2220 522
  303.233 20 4
  327.234 110 25
  415.231 25 5
  433.243 15 3
  437.194 35 8
  437.212 45 10
  455.222 31 7
  463.248 10 2
  463.296 10 2
  479.28 15 3
  480.112 10 2
  480.301 12 2
  489.253 65 15
  507.273 80 18
  511.247 65 15
  529.256 80 18
  622.922 10 2
  627.484 10 2
  653.532 16 3
  709.465 10 2
  731.542 15 3
  755.505 18 4
  773.487 10 2
  788.996 10 2
  791.225 10 2
  791.466 1993 469
  791.491 2967 698
  791.509 778 183
  792.477 30 7
//