MassBank Record: MSBNK-RIKEN_IMS-LQB00539
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
//
system version 2.2.8-SNAPSHOT