ACCESSION: MSBNK-RIKEN_IMS-LQB00666
RECORD_TITLE: PG 42:9; 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 small intestine; TwoDicalId=478; MgfFile=160907_Small_Intestine_AA_Neg_18; MgfId=734

CH$NAME: PG 42:9
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₈H₇₇O₁₀P
CH$EXACT_MASS: 844.525437
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,31-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-
CH$LINK: INCHIKEY NPEYXZJWGARJPB-MYTICKLQSA-N
CH$LINK: PUBCHEM CID:138221210

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 8.027235
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 843.5143

PK$SPLASH: splash10-0f6x-0018000090-d2886b7602c1942392cf
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  133.103 15 3
  152.994 30 7
  205.196 31 8
  231.21 75 19
  255.236 16 4
  259.24 126 33
  283.263 65 17
  285.256 376 98
  302.278 25 6
  303.23 2270 596
  303.26 25 6
  305.248 70 18
  311.243 21 5
  327.233 75 19
  329.171 35 9
  329.245 1391 365
  330.182 23 6
  343.227 21 5
  360.218 25 6
  433.308 26 6
  464.313 40 10
  465.321 30 7
  466.334 30 7
  494.363 35 9
  495.357 41 10
  513.261 45 11
  531.266 60 15
  539.278 25 6
  557.286 45 11
  673.414 10 2
  684.51 15 3
  702.541 20 5
  705.477 15 3
  783.536 25 6
  807.548 45 11
  809.587 20 5
  825.522 65 17
  825.55 45 11
  825.609 20 5
  840.874 26 6
  843.512 3806 999
  843.641 38 9
//