MassBank Record: MSBNK-RIKEN_IMS-LQB00565
ACCESSION: MSBNK-RIKEN_IMS-LQB00565
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 kidney; TwoDicalId=41; MgfFile=160827_Kidney_AA_Neg_18; MgfId=1100
CH$NAME: PE 36:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 738.0019999999998
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/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/h5,7,11,13,17-18,20,22,26,28,39H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY
KHLRCNXJXSYNCK-LPHKCNJWSA-N
CH$LINK: PUBCHEM
CID:138193610
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 9.01695
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 736.4889
PK$SPLASH: splash10-0zfr-0098100400-1599215d41d482539227
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
78.959 582 9
93.069 111 1
96.967 71 1
117.072 121 1
121.102 132 2
121.999 235 3
137.132 91 1
140.011 1594 25
149.134 80 1
151.146 172 2
163.073 164 2
163.149 120 1
177.09 212 3
177.166 91 1
178.025 131 2
191.105 91 1
191.178 71 1
196.036 2730 43
203.181 2086 33
205.125 70 1
214.045 225 3
215.178 150 2
217.123 187 2
223.165 428 6
223.177 143 2
229.194 244 3
231.141 205 3
245.154 80 1
254.428 199 3
255.233 47235 755
256.425 71 1
257.227 12116 193
271.21 91 1
283.202 491 7
283.218 92 1
299.195 111 1
299.215 50 0
300.251 81 1
300.273 213 3
301.216 62530 999
301.595 29 0
302.222 134 2
378.223 50 0
378.249 100 1
391.222 81 1
424.229 91 1
434.233 93 1
434.262 1532 24
450.848 79 1
452.23 168 2
452.275 8560 136
480.219 91 1
480.246 714 11
498.208 23 0
498.26 571 9
507.88 101 1
511.46 81 1
561.955 20 0
601.184 117 1
734.098 60 0
734.151 92 1
734.189 112 1
735.637 23 0
736.483 28762 459
737.101 28 0
737.455 66 1
737.505 45 0
738.081 23 0
740.166 30 0
//