ACCESSION: MSBNK-RIKEN_IMS-LQB00242
RECORD_TITLE: PG 34:2; 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 lung; TwoDicalId=3; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=693

CH$NAME: PG 34:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₀H₇₅O₁₀P
CH$EXACT_MASS: 746.509787
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-
CH$LINK: INCHIKEY ATBOMIWRCZXYSZ-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:138121875

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 8.358883
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 745.4998

PK$SPLASH: splash10-004j-0090000300-d140ac5682f09e1b53e2
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  78.958 406 4
  96.968 91 1
  134.985 51 0
  152.995 3079 37
  171.005 1345 16
  209.015 101 1
  209.026 215 2
  227.032 785 9
  245.042 80 0
  253.205 131 1
  253.218 193 2
  254.423 75 0
  254.439 106 1
  254.724 67 0
  255.233 31430 380
  256.236 101 1
  261.219 132 1
  278.343 91 1
  278.36 173 2
  278.374 214 2
  278.954 71 0
  279.164 53 0
  279.232 82688 999
  280.23 69 0
  281.231 71 0
  281.247 439 5
  283.26 53 0
  391.221 1854 22
  391.24 551 6
  409.22 111 1
  409.245 111 1
  415.213 203 2
  415.226 91 1
  415.246 91 1
  433.23 131 1
  451.262 64 0
  463.249 52 0
  465.225 185 2
  465.256 1727 20
  465.278 561 6
  479.492 21 0
  481.273 21 0
  481.775 31 0
  483.237 271 3
  483.273 3990 48
  489.254 470 5
  489.271 397 4
  490.261 20 0
  507.24 111 1
  507.268 348 4
  563.752 20 0
  671.444 40 0
  671.478 84 1
  687.458 33 0
  713.422 70 0
  713.439 81 0
  713.471 581 7
  713.52 111 1
  743.124 122 1
  743.15 235 2
  743.186 51 0
  743.588 35 0
  745.36 40 0
  745.497 47638 576
  746.484 93 1
  746.518 70 0
  746.604 43 0
//