ACCESSION: MSBNK-RIKEN_IMS-LQB00277
RECORD_TITLE: PG 40:8; 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 muscle; TwoDicalId=2321; MgfFile=160824_Muscle_AA_Neg_17; MgfId=540

CH$NAME: PG 40:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₆H₇₅O₁₀P
CH$EXACT_MASS: 818.509787
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,43-44,47-48H,3-4,9-10,15-16,21-22,27-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY YICHHSJHMIIOIM-CKKCRWTASA-N
CH$LINK: PUBCHEM CID:138304869

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 7.903591
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 817.5013

PK$SPLASH: splash10-0gb9-0027000090-9f7fa04c4e7e754c8d1e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  152.996 24 24
  165.04 65 65
  223.028 45 45
  239.057 60 60
  259.242 95 96
  277.22 15 15
  279.235 85 86
  281.249 20 20
  283.251 60 60
  303.23 934 945
  327.232 80 80
  329.246 10 10
  415.215 15 15
  452.278 20 20
  457.236 10 10
  477.24 10 10
  489.257 10 10
  513.271 20 20
  531.262 20 20
  799.52 15 15
  817.494 988 999
  817.532 199 201
//