MassBank Record: MSBNK-RIKEN_IMS-LQB00188
ACCESSION: MSBNK-RIKEN_IMS-LQB00188
RECORD_TITLE: PE 36:6; 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 kidney; TwoDicalId=496; MgfFile=160827_Kidney_AA_Neg_18; MgfId=926
CH$NAME: PE 36:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C41H70NO8P
CH$EXACT_MASS: 735.483902
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,39H,3-4,6,8-10,12,15,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY
LEBOQMHVVYOZDX-DVKFGTQTSA-N
CH$LINK: PUBCHEM
CID:138200868
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 8.536031
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 734.4739
PK$SPLASH: splash10-0ue9-0097202800-4e53765163ed14070778
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
152.995 70 55
196.035 60 47
203.189 50 39
253.216 723 576
253.228 92 73
255.219 81 64
255.224 132 105
255.231 264 210
255.239 223 177
257.224 218 173
283.26 25 19
301.215 1255 999
391.205 131 104
391.219 61 48
391.234 111 88
409.237 50 39
420.272 20 15
450.22 25 19
450.241 51 40
450.255 163 129
450.277 30 23
480.253 30 23
498.254 40 31
647.418 60 47
647.448 60 47
647.464 183 145
647.485 50 39
674.477 24 19
674.557 30 23
734.424 103 82
734.436 164 130
734.449 184 146
734.464 254 202
734.475 458 364
734.491 418 333
734.506 143 113
//