ACCESSION: MSBNK-RIKEN_IMS-LQB00238
RECORD_TITLE: PG 32:1; 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=35; MgfFile=160901_Lung_normal_Neg_03; MgfId=433

CH$NAME: PG 32:1
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₃₈H₇₃O₁₀P
CH$EXACT_MASS: 720.494137
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/b16-14-
CH$LINK: INCHIKEY NOFOTAHTYLXZNV-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:138220866

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 8.257052
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 719.4836

PK$SPLASH: splash10-0uxr-0090000300-5f512ba3824a086c2717
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  78.961 399 5
  96.972 63 0
  152.996 2013 27
  171.006 1336 18
  209.021 317 4
  227.029 663 9
  227.197 285 3
  252.411 92 1
  252.422 306 4
  252.456 45 0
  253.089 43 0
  253.215 72225 999
  253.644 43 0
  254.213 77 1
  254.422 117 1
  254.449 57 0
  254.951 46 0
  255.045 45 0
  255.231 29710 411
  281.246 430 5
  281.259 133 1
  283.252 35 0
  389.168 50 0
  389.198 377 5
  389.219 185 2
  391.179 41 0
  391.217 2354 32
  407.233 40 0
  409.215 81 1
  409.235 101 1
  455.244 45 0
  463.243 777 10
  465.25 2485 34
  481.247 469 6
  481.272 92 1
  481.719 21 0
  482.649 21 0
  483.262 3155 43
  483.307 40 0
  491.264 23 0
  509.258 20 0
  641.532 20 0
  645.429 131 1
  645.467 50 0
  647.45 20 0
  659.542 23 0
  687.447 38 0
  717.162 60 0
  717.208 205 2
  717.252 50 0
  719.003 60 0
  719.135 61 0
  719.372 60 0
  719.47 39529 547
  719.548 146 2
  719.912 30 0
  720.471 94 1
  722.276 30 0
//