MassBank Record: MSBNK-RIKEN_IMS-LQB00597
ACCESSION: MSBNK-RIKEN_IMS-LQB00597
RECORD_TITLE: PE 38:4; 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 brain; TwoDicalId=840; MgfFile=160720_brain_normal_01_Neg; MgfId=1007
CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.546502
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/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/h5,7,11,13,17-19,21,41H,3-4,6,8-10,12,14-16,20,22-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,21-18-
CH$LINK: INCHIKEY
FHPKJOCRZAXOEW-ZYKQNZMBSA-N
CH$LINK: PUBCHEM
CID:138151921
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 9.799648
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 766.5382
PK$SPLASH: splash10-0api-0059000600-35a38d92b3d5a6ff375d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
196.047 40 25
255.235 91 57
256.229 30 19
279.238 41 26
281.239 194 123
281.244 224 142
281.248 346 220
281.253 214 136
281.258 174 110
281.263 112 71
283.267 80 50
286.257 40 25
303.218 40 25
303.223 72 45
303.231 82 52
303.24 224 142
305.247 1571 999
305.259 336 213
307.269 30 19
319.225 70 44
329.247 20 12
330.251 60 38
331.265 50 31
442.749 20 12
460.283 30 19
478.286 111 70
484.286 20 12
502.305 33 21
716.588 40 25
766.476 30 19
766.491 61 38
766.499 101 64
766.52 794 505
766.538 285 181
766.553 531 337
//