MassBank Record: MSBNK-RIKEN_IMS-LQB00580
ACCESSION: MSBNK-RIKEN_IMS-LQB00580
RECORD_TITLE: PE 39:7; 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 heart; TwoDicalId=690; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=803
CH$NAME: PE 39:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C44H74NO8P
CH$EXACT_MASS: 775.515202
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY
XOUDAZVFABMKEQ-VFVAPGIQSA-N
CH$LINK: PUBCHEM
CID:138298600
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 9.078252
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 774.5045
PK$SPLASH: splash10-0100-0075100900-b80f1d02f7e186971011
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
140.013 20 45
229.192 20 45
254.834 15 33
255.185 16 36
255.444 20 45
267.23 382 860
279.235 20 45
283.239 117 263
283.249 40 90
326.209 10 22
327.229 444 999
364.956 10 22
446.27 23 51
460.952 10 22
464.274 101 227
506.275 10 22
687.507 10 22
702.501 10 22
713.543 36 81
714.55 50 112
774.44 21 47
774.481 254 572
774.501 418 941
775.494 10 22
//