ACCESSION: MSBNK-RIKEN_IMS-LQB00241
RECORD_TITLE: PG 34:1; 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=7; MgfFile=160901_Lung_normal_Neg_03; MgfId=540

CH$NAME: PG 34:1
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₀H₇₇O₁₀P
CH$EXACT_MASS: 748.525437
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C40H77O10P/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/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-
CH$LINK: INCHIKEY PAZGBAOHGQRCBP-ZCXUNETKSA-N
CH$LINK: PUBCHEM CID:5282293

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 8.64695
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 747.5143

PK$SPLASH: splash10-001j-0090000300-9ae15628ee177cb7c6b2
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.96 786 7
  96.971 142 1
  152.522 42 0
  152.996 4282 39
  171.007 1650 15
  207.344 40 0
  209.021 559 5
  227.032 1205 10
  237.221 40 0
  245.041 60 0
  253.207 224 2
  253.224 194 1
  254.421 152 1
  254.438 168 1
  255.232 49768 454
  280.362 328 2
  280.377 205 1
  281.044 113 1
  281.109 72 0
  281.157 163 1
  281.247 109564 999
  282.005 72 0
  283.265 181 1
  389.979 41 0
  391.219 4453 40
  409.228 193 1
  417.206 71 0
  417.227 418 3
  417.241 387 3
  435.24 153 1
  464.445 42 0
  465.212 51 0
  465.255 3304 30
  483.203 72 0
  483.231 302 2
  483.267 5137 46
  483.347 23 0
  488.539 30 0
  491.231 71 0
  491.271 1264 11
  509.269 439 4
  509.285 286 2
  509.297 285 2
  511.296 33 0
  511.524 59 0
  561.843 70 0
  562.239 44 0
  563.49 144 1
  563.677 55 0
  673.441 91 0
  673.465 91 0
  673.485 111 1
  673.52 90 0
  745.086 70 0
  745.119 81 0
  745.132 91 0
  745.155 184 1
  745.245 55 0
  746.434 40 0
  746.513 43 0
  747.045 48 0
  747.167 37 0
  747.502 58901 537
  748.129 50 0
  748.49 181 1
  748.527 91 0
  748.921 43 0
  749.651 50 0
//