MassBank Record: MSBNK-RIKEN_IMS-LQB00218
ACCESSION: MSBNK-RIKEN_IMS-LQB00218
RECORD_TITLE: PE 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 lung; TwoDicalId=758; MgfFile=160901_Lung_normal_Neg_04; MgfId=1584
CH$NAME: PE 42:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C47H90NO8P
CH$EXACT_MASS: 827.640402
CH$SMILES: CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h18,20-21,25,45H,3-17,19,22-24,26-44,48H2,1-2H3,(H,51,52)/b21-20-,25-18-
CH$LINK: INCHIKEY
ISJLLEYVLZBZHK-BJSHFZDTSA-N
CH$LINK: PUBCHEM
CID:138180410
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 13.16316
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 826.6211
PK$SPLASH: splash10-003r-0294000080-d0315ca7e1fce4b01791
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
99.922 20 10
100.932 286 147
115.918 30 15
127.001 23 11
141.017 20 10
158.973 306 157
255.233 20 10
279.23 70 36
280.362 40 20
281.221 82 42
281.247 1938 999
291.01 53 27
325.321 33 17
363.304 40 20
363.325 81 41
365.338 531 273
365.358 163 84
367.353 110 56
387.023 30 15
544.377 20 10
562.383 142 73
648.635 20 10
666.624 40 20
744.603 63 32
826.579 317 163
826.611 679 350
826.64 871 449
826.677 122 62
826.685 71 36
//