MassBank Record: MSBNK-RIKEN_IMS-LQB00601
ACCESSION: MSBNK-RIKEN_IMS-LQB00601
RECORD_TITLE: PE 40:6; 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 kidney; TwoDicalId=307; MgfFile=160827_Kidney_normal_Neg_03; MgfId=1351
CH$NAME: PE 40:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C45H78NO8P
CH$EXACT_MASS: 792.0939999999999
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY
IZEXFAOLFRVCJS-LKVUMQLBSA-N
CH$LINK: PUBCHEM
CID:138182636
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 9.715544
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 790.5324
PK$SPLASH: splash10-002f-0038200900-679b71a49f2db1027208
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
140.011 50 26
196.036 101 53
229.192 50 26
259.245 111 58
281.244 636 334
281.261 163 85
283.238 266 139
283.256 154 80
285.259 121 63
303.227 775 407
307.253 274 143
307.271 234 122
327.228 816 428
328.21 30 15
329.228 133 69
329.245 806 423
329.257 327 171
341.249 40 21
420.247 43 22
460.29 40 21
462.287 111 58
478.276 142 74
478.301 50 26
480.295 287 150
480.319 101 53
486.287 60 31
504.29 90 47
703.504 50 26
716.574 60 31
790.349 20 10
790.492 1099 577
790.523 1904 999
790.551 353 185
790.603 40 21
//