ACCESSION: MSBNK-RIKEN_IMS-LQB00539
RECORD_TITLE: PC 42:2; 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 brain; TwoDicalId=218; MgfFile=160720_brain_AA_19_Neg; MgfId=2267

CH$NAME: PC 42:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₀H₉₆NO₈P
CH$EXACT_MASS: 869.687352
CH$SMILES: CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h21,23-24,28,48H,6-20,22,25-27,29-47H2,1-5H3/b24-23-,28-21-
CH$LINK: INCHIKEY YKGOAHUQOKSYEX-XWNIBSQQSA-N
CH$LINK: PUBCHEM CID:138305555

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 13.08623
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 928.6982

PK$SPLASH: splash10-0ue9-0042000091-5e3383d3d149f180a693
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  111.011 50 7
  116.926 132 20
  116.971 480 73
  117.018 46 7
  117.056 33 5
  208.485 30 4
  224.073 40 6
  253.219 113 17
  255.23 33 5
  279.227 51 7
  280.368 63 9
  281.248 3374 517
  283.252 50 7
  307.27 30 4
  309.276 31 4
  337.304 81 12
  339.335 53 8
  363.304 60 9
  363.323 131 20
  365.336 1418 217
  365.356 285 43
  365.385 30 4
  366.374 20 3
  369.33 20 3
  383.353 30 4
  393.364 20 3
  464.843 30 4
  474.139 20 3
  488.328 20 3
  506.321 70 10
  511.007 20 3
  572.404 93 14
  590.416 224 34
  590.45 49 7
  618.456 20 3
  644.602 20 3
  646.61 20 3
  648.599 70 10
  648.626 174 26
  648.654 40 6
  650.629 30 4
  664.615 120 18
  666.626 30 4
  676.661 20 3
  718.645 53 8
  790.669 48 7
  810.658 112 17
  810.695 174 26
  812.65 73 11
  812.7 111 17
  846.694 50 7
  851.984 41 6
  854.618 456 69
  854.66 6525 999
  855.661 40 6
  868.618 173 26
  868.647 294 45
  868.669 92 14
  868.701 50 7
  869.567 45 6
  928.598 40 6
  928.643 164 25
  928.673 377 57
  928.699 439 67
  928.718 132 20
  928.741 173 26
//