MassBank Record: MSBNK-RIKEN_IMS-LQB00617
ACCESSION: MSBNK-RIKEN_IMS-LQB00617
RECORD_TITLE: PE 42:11; 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 muscle; TwoDicalId=167; MgfFile=160824_Muscle_normal_Neg_03; MgfId=492
CH$NAME: PE 42:11
CH$COMPOUND_CLASS: PE
CH$FORMULA: C47H72NO8P
CH$EXACT_MASS: 809.499552
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,9-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-
CH$LINK: INCHIKEY
ZAJJKMUFMHJZRS-UYABLQOYSA-N
CH$LINK: PUBCHEM
CID:138310701
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 8.547914
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 808.4932
PK$SPLASH: splash10-0a6r-0038100090-4d83101c1d89c13c0c4d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
78.958 70 16
140.009 95 22
140.019 35 8
175.148 25 5
177.167 41 9
191.178 40 9
196.038 223 51
203.186 50 11
214.05 50 11
229.196 177 41
229.21 40 9
249.188 70 16
255.215 35 8
255.236 65 15
257.224 254 59
269.242 25 5
281.231 31 7
283.243 1284 298
283.268 107 24
284.249 20 4
287.208 25 5
299.234 23 5
301.185 41 9
301.215 1960 455
327.23 3648 848
328.241 24 5
343.22 80 18
345.237 38 8
391.221 31 7
409.229 30 6
419.253 106 24
437.265 30 6
464.303 25 5
480.247 111 25
480.277 25 5
481.322 10 2
482.315 10 2
498.242 97 22
498.258 515 119
498.28 82 19
498.33 13 3
500.274 10 2
506.242 50 11
506.27 80 18
524.238 26 6
524.281 65 15
524.324 20 4
600.927 10 2
647.45 15 3
651.474 23 5
721.455 46 10
721.485 55 12
721.51 40 9
776.5 56 13
790.557 40 9
805.943 60 13
808.405 46 10
808.439 322 74
808.485 4299 999
808.515 1370 318
808.575 95 22
808.701 16 3
809.49 30 6
//