MassBank Record: MSBNK-RIKEN_IMS-LQB00527
ACCESSION: MSBNK-RIKEN_IMS-LQB00527
RECORD_TITLE: PC 40:5; 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 heart; TwoDicalId=67; MgfFile=160902_Heart_EPA_Neg_09; MgfId=1067
CH$NAME: PC 40:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C48H86NO8P
CH$EXACT_MASS: 835.609102
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-
CH$LINK: INCHIKEY
MAAMGQXOTCBPFS-CYDMDVBXSA-N
CH$LINK: PUBCHEM
CID:24778874
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 10.28862
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 894.6187
PK$SPLASH: splash10-00fr-0025000090-b62675070675925acfff
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
78.96 45 1
168.041 173 6
168.049 70 2
177.09 25 0
179.184 20 0
183.136 20 0
224.068 301 11
231.211 106 3
251.201 79 2
273.181 21 0
282.378 64 2
283.179 21 0
283.235 93 3
283.262 6697 246
284.263 20 0
285.259 979 36
295.5 16 0
303.238 50 1
309.284 25 0
311.236 55 2
328.209 25 0
328.227 66 2
329.247 17088 629
330.248 30 1
419.254 70 2
434.299 25 0
480.291 20 0
484.612 10 0
490.328 398 14
491.339 10 0
491.561 10 0
499.545 10 0
502.289 21 0
506.73 10 0
507.343 10 0
508.34 1926 70
508.374 71 2
509.347 15 0
511.403 10 0
536.31 249 9
554.318 136 5
630.549 10 0
749.522 50 1
775.546 50 1
790.52 22 0
817.979 45 1
818.017 40 1
819.565 26 0
820.25 31 1
820.582 27154 999
820.718 35 1
821.575 85 3
821.601 45 1
835.54 244 8
835.587 40 1
892.21 10 0
894.56 20 0
894.621 2817 103
894.678 61 2
894.853 10 0
//
system version 2.2.8-SNAPSHOT