MassBank Record: MSBNK-RIKEN_IMS-LQB00187
ACCESSION: MSBNK-RIKEN_IMS-LQB00187
RECORD_TITLE: PE 36:5; LC-ESI-QTOF; MS2
DATE: 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=246; MgfFile=160720_brain_AA_18_Neg; MgfId=834
CH$NAME: PE 36:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 738.0019999999998
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/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/h5,7,11,13-14,16-18,20,22,39H,3-4,6,8-10,12,15,19,21,23-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-,22-20-
CH$LINK: INCHIKEY
CXGZFWPMXPAZEA-NUNQZGBLSA-N
CH$LINK: PUBCHEM
CID:138140034
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 8.820026
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 736.4922
PK$SPLASH: splash10-0udr-0067100900-7f40258b70c3254ec2a8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
140.014 61 41
196.036 30 20
205.198 40 27
253.217 978 662
255.226 65 44
259.228 50 33
259.251 91 61
269.244 20 13
290.089 30 20
292.1 21 14
303.229 1477 999
432.252 50 33
450.241 50 33
450.255 112 75
450.269 142 96
482.273 30 20
676.585 30 20
734.217 23 15
736.479 765 517
736.496 438 296
736.511 480 324
736.566 43 29
//