MassBank Record: MSBNK-RIKEN_IMS-LQB00343
ACCESSION: MSBNK-RIKEN_IMS-LQB00343
RECORD_TITLE: PS 40:2; 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 lung; TwoDicalId=969; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=1140
CH$NAME: PS 40:2
CH$COMPOUND_CLASS: PS
CH$FORMULA: C46H86NO10P
CH$EXACT_MASS: 843.598932
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC(N)C(O)=O
CH$IUPAC: InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,42-43H,3-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,23-18-
CH$LINK: INCHIKEY
FPXKHYLLOQURGZ-YQSYOFKPSA-N
CH$LINK: PUBCHEM
CID:138154510
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 9.905784
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 842.5976
PK$SPLASH: splash10-00l6-0073300950-8f5e68723b13db626215
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
152.997 50 143
168.05 20 57
224.066 20 57
253.232 30 86
255.215 70 201
255.238 80 229
256.234 60 172
281.229 70 201
281.247 264 758
281.263 92 264
282.248 201 577
305.25 30 86
331.258 50 143
337.303 122 350
337.32 163 468
417.245 53 152
447.287 20 57
473.3 202 580
491.305 100 287
501.332 30 86
745.545 23 66
755.549 163 468
755.587 74 212
760.518 30 86
767.627 60 172
768.49 30 86
768.548 61 175
768.585 348 999
768.618 235 675
798.602 23 66
842.546 173 497
842.583 265 761
842.615 194 557
//