MassBank Record: MSBNK-RIKEN_IMS-LQB00638
ACCESSION: MSBNK-RIKEN_IMS-LQB00638
RECORD_TITLE: PG 38:6; 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 lung; TwoDicalId=19; MgfFile=160901_Lung_DHA_Neg_14; MgfId=516
CH$NAME: PG 38:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C44H75O10P
CH$EXACT_MASS: 794.509787
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY
HUFCXYMYEWLLHT-LGFBOSHVSA-N
CH$LINK: PUBCHEM
CID:138172530
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 8.297842
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 793.4993
PK$SPLASH: splash10-055f-0197100800-a38d2db3729de82cdea4
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
78.959 653 9
93.071 90 1
96.971 110 1
107.088 203 3
109.103 101 1
117.069 90 1
119.085 90 1
121.096 71 1
121.103 115 1
123.116 106 1
131.088 80 1
133.1 151 2
135.116 112 1
137.132 111 1
147.12 162 2
149.136 152 2
151.147 106 1
152.995 3160 48
161.132 101 1
163.073 101 1
163.147 151 2
171.007 2099 31
175.147 112 1
175.155 94 1
177.094 73 1
177.154 112 1
177.164 490 7
181.122 91 1
185.124 70 1
189.164 242 3
191.18 591 9
191.191 122 1
201.168 111 1
203.106 80 1
203.181 194 2
205.198 80 1
209.013 154 2
209.028 235 3
217.122 141 2
217.197 110 1
227.031 1334 20
229.195 3094 47
231.139 80 1
241.195 171 2
245.042 151 2
249.183 764 11
254.437 306 4
255.233 42265 644
281.232 110 1
282.351 95 1
283.243 24090 367
291.214 51 0
297.223 201 3
309.22 296 4
309.234 142 2
315.226 50 0
326.191 122 1
326.203 71 1
326.214 162 2
327.232 54451 829
328.234 57 0
391.205 267 4
391.21 379 5
391.227 1731 26
409.22 101 1
409.241 185 2
436.799 63 0
463.209 193 2
463.222 214 3
463.237 234 3
465.257 3647 55
481.224 123 1
481.75 77 1
483.217 112 1
483.27 9259 141
492.373 30 0
501.739 30 0
537.227 158 2
537.26 937 14
537.292 71 1
555.236 159 2
555.273 530 8
555.304 51 0
719.463 162 2
761.472 50 0
790.92 50 0
790.974 226 3
790.998 205 3
791.02 112 1
791.05 91 1
792.608 55 0
793.075 61 0
793.297 40 0
793.497 65609 999
793.935 47 0
794.471 76 1
794.496 152 2
794.777 48 0
//