MassBank Record: MSBNK-RIKEN_IMS-LQB00202
ACCESSION: MSBNK-RIKEN_IMS-LQB00202
RECORD_TITLE: PE 38:5; 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 liver; TwoDicalId=21; MgfFile=160824_Liver_EPA_Neg_10; MgfId=782
CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 766.0559999999998
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,24-22-,30-28-
CH$LINK: INCHIKEY
MOJMRZJNAPRFBD-GLWDABGQSA-N
CH$LINK: PUBCHEM
CID:138212599
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 9.777547
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 764.5181
PK$SPLASH: splash10-0w30-0098100400-ecff4c522f262efc128a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
78.959 581 9
83.051 72 1
93.07 61 0
96.964 101 1
117.071 90 1
122.002 163 2
137.137 98 1
140.011 1529 24
149.133 101 1
151.148 193 3
152.999 61 0
163.076 90 1
163.148 141 2
165.165 75 1
167.105 60 0
175.146 80 1
177.09 121 1
177.167 170 2
178.025 100 1
196.037 2350 38
203.099 78 1
203.179 1922 31
214.046 223 3
214.061 70 1
215.184 161 2
217.12 80 1
223.168 377 6
229.196 234 3
231.136 130 2
245.15 80 1
255.208 83 1
255.234 99 1
256.42 71 1
257.226 11009 179
265.195 62 1
271.207 101 1
280.26 44 0
282.37 160 2
282.39 101 1
283.203 183 2
283.264 48292 788
283.373 21 0
284.265 121 1
299.207 121 1
300.277 306 4
301.215 61247 999
329.243 40 0
381.203 101 1
381.364 80 1
406.27 55 0
419.258 50 0
424.228 73 1
462.263 133 2
462.295 1714 27
478.517 20 0
478.729 27 0
478.779 20 0
480.234 215 3
480.25 357 5
480.305 9580 156
480.364 53 0
480.882 21 0
498.248 489 7
498.268 143 2
498.286 61 0
529.494 80 1
628.537 20 0
762.085 133 2
762.116 131 2
762.16 75 1
763.553 30 0
764.278 43 0
764.38 35 0
764.515 33977 554
765.118 23 0
765.248 28 0
765.494 68 1
765.541 103 1
768.555 33 0
//