MassBank Record: MSBNK-RIKEN_IMS-LQB00184
ACCESSION: MSBNK-RIKEN_IMS-LQB00184
RECORD_TITLE: PE 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 kidney; TwoDicalId=12; MgfFile=160827_Kidney_DHA_Neg_15; MgfId=1194
CH$NAME: PE 38:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY
MPWUZHVZZKSTPV-LGFBOSHVSA-N
CH$LINK: PUBCHEM
CID:6426738
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 9.323308
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 762.5019
PK$SPLASH: splash10-0bvi-0195100200-3f9ab906ed5bf6fdc6ca
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
78.958 1185 14
93.071 151 1
95.085 111 1
96.97 132 1
105.069 173 2
107.087 317 3
109.103 131 1
117.069 215 2
119.084 132 1
121.103 570 7
122.0 296 3
123.117 142 1
127.079 111 1
131.084 133 1
133.102 243 3
135.118 296 3
137.135 92 1
140.012 3388 42
143.082 102 1
147.121 224 2
149.134 245 3
151.152 81 1
152.995 131 1
153.089 108 1
161.13 181 2
163.073 144 1
163.083 111 1
163.142 105 1
163.152 183 2
167.104 85 1
175.149 295 3
177.092 233 2
177.163 1133 14
178.027 182 2
181.126 110 1
187.157 80 1
189.167 276 3
191.1 81 1
191.181 1041 13
195.159 79 0
196.038 4784 60
201.163 80 1
203.171 86 1
203.182 153 1
205.128 91 1
209.156 80 1
214.047 409 5
215.174 100 1
217.124 130 1
217.198 142 1
227.178 81 1
229.196 4618 57
231.139 100 1
241.194 304 3
243.139 141 1
249.185 1163 14
254.434 316 3
255.155 123 1
255.233 79708 999
257.155 150 1
271.175 91 1
281.227 163 2
281.248 153 1
282.362 215 2
283.177 74 0
283.243 35324 443
285.186 60 0
291.216 70 0
297.22 213 2
299.199 60 0
303.239 50 0
309.222 478 5
315.234 53 0
325.209 80 1
326.203 256 3
326.227 106 1
327.232 72238 906
327.278 75 0
328.227 126 1
378.239 196 2
391.225 90 1
432.894 49 0
434.268 3520 44
434.307 51 0
450.239 70 0
450.879 56 0
452.276 17983 225
474.101 20 0
479.298 20 0
480.275 35 0
504.665 20 0
506.225 50 0
506.263 1368 17
524.257 266 3
524.279 704 8
541.875 20 0
553.618 20 0
563.494 70 0
575.695 23 0
581.593 20 0
688.546 141 1
744.544 45 0
760.098 205 2
760.186 33 0
760.498 35 0
761.492 53 0
762.268 50 0
762.338 92 1
762.501 40537 508
763.489 139 1
763.512 94 1
763.665 41 0
//