ACCESSION: MSBNK-RIKEN_IMS-LQB00552
RECORD_TITLE: PC 42:10; 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 plasma; TwoDicalId=2330; MgfFile=160819_Plasma_EPA_Neg_10; MgfId=536

CH$NAME: PC 42:10
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₀H₈₀NO₈P
CH$EXACT_MASS: 853.562152
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-31,33,37,39,48H,6-7,12-13,18-19,24,26,29,32,34-36,38,40-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,39-37-
CH$LINK: INCHIKEY NCCFWEYCQVRLBU-QIKGRQGGSA-N
CH$LINK: PUBCHEM CID:138217019

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 8.772704
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 912.5699

PK$SPLASH: splash10-03di-0010000009-1a5a9aa4da26cbfeba81
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  78.958 20 3
  96.97 10 1
  152.996 63 10
  222.998 75 12
  241.012 307 51
  253.218 10 1
  259.008 6 1
  259.024 22 3
  279.234 10 1
  283.263 304 51
  284.241 10 1
  284.268 195 32
  286.26 24 4
  297.037 50 8
  303.232 26 4
  315.05 30 5
  327.225 10 1
  329.245 172 29
  329.26 68 11
  330.25 143 24
  419.245 70 11
  419.261 78 13
  420.26 100 16
  465.231 10 1
  466.236 24 4
  516.947 8 1
  581.287 22 3
  581.299 64 10
  581.319 68 11
  581.349 16 2
  582.311 138 23
  582.349 22 3
  599.313 20 3
  599.334 16 2
  600.292 8 1
  600.333 28 4
  627.264 10 1
  627.299 20 3
  628.279 16 2
  628.297 30 5
  628.324 8 1
  669.453 18 3
  680.953 7 1
  681.031 4 0
  691.449 7 1
  695.434 4 0
  695.477 10 1
  724.479 4 0
  737.07 4 0
  740.524 4 0
  750.52 6 1
  751.451 14 2
  751.479 10 1
  754.55 6 1
  838.54 26 4
  838.574 10 1
  909.652 22 3
  909.72 8 1
  911.546 16 2
  912.171 7 1
  912.572 5926 999
  912.7 18 3
  912.787 12 2
  913.003 5 0
  913.57 25 4
//