ACCESSION: MSBNK-RIKEN_IMS-LQB00559
RECORD_TITLE: PE 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=178; MgfFile=160901_Lung_normal_Neg_03; MgfId=741

CH$NAME: PE 32:1
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₇H₇₂NO₈P
CH$EXACT_MASS: 689.499552
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
CH$IUPAC: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-
CH$LINK: INCHIKEY CZOSTDZGCCEZTJ-PEZBUJJGSA-N
CH$LINK: PUBCHEM CID:71627298

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 9.26572
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 688.4856

PK$SPLASH: splash10-0udi-0090002000-6c21f4bfc74f4582926b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  122.001 33 3
  140.013 110 10
  196.04 162 15
  214.049 33 3
  227.191 132 12
  227.201 163 15
  227.219 41 4
  252.401 32 3
  253.215 10222 999
  254.44 52 5
  255.232 4608 450
  281.251 531 51
  424.242 53 5
  432.217 43 4
  432.247 48 4
  434.259 101 9
  450.228 20 1
  450.27 50 4
  452.261 336 32
  452.286 362 35
  460.278 20 1
  550.492 21 2
  688.417 133 13
  688.441 545 53
  688.476 3878 379
  688.506 467 45
  688.529 167 16
//