MassBank Record: MSBNK-RIKEN_IMS-LQB00556
ACCESSION: MSBNK-RIKEN_IMS-LQB00556
RECORD_TITLE: PE 34:4; LC-ESI-QTOF; MS2
DATE: 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=633; MgfFile=160901_Lung_AA_Neg_17; MgfId=741
CH$NAME: PE 34:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C39H70NO8P
CH$EXACT_MASS: 711.9639999999999
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,37H,3-4,6,8-10,12,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,17-16-,20-19-
CH$LINK: INCHIKEY
MNVGUNLOWKLLFC-WNXRHBFNSA-N
CH$LINK: PUBCHEM
CID:138212407
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 8.782741
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 710.474
PK$SPLASH: splash10-0w29-0079000400-2e5fadf3ce1f4599c37e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
196.038 30 92
205.201 45 138
227.199 325 999
249.187 131 403
259.227 33 101
259.25 81 249
279.227 20 61
281.246 90 276
303.223 316 972
303.234 307 944
303.245 184 566
322.952 20 61
424.231 40 123
500.254 20 61
632.555 20 61
710.441 153 470
710.471 173 532
710.487 112 344
//