MassBank Record: MSBNK-RIKEN_IMS-LQB00546
ACCESSION: MSBNK-RIKEN_IMS-LQB00546
RECORD_TITLE: PC 40:8; 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=24; MgfFile=160902_Heart_DHA_Neg_12_never; MgfId=808
CH$NAME: PC 40:8
CH$COMPOUND_CLASS: PC
CH$FORMULA: C48H80NO8P
CH$EXACT_MASS: 829.562152
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,29,31,35,37,46H,6-7,9,11-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-
CH$LINK: INCHIKEY
FCTKCFNDGVBOBD-ZPBIJWSISA-N
CH$LINK: PUBCHEM
CID:24778984
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 8.8443
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 888.572
PK$SPLASH: splash10-03fr-0033000090-fe7a7fa02e179ddbc408
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
78.959 161 3
107.087 60 1
133.103 50 1
152.995 50 1
163.15 70 1
168.043 591 13
175.147 50 1
177.164 203 4
191.177 224 5
191.189 91 2
203.177 75 1
206.061 50 1
217.121 51 1
223.002 120 2
224.068 837 19
229.194 1091 25
241.009 489 11
249.184 193 4
261.219 50 1
271.172 63 1
278.365 65 1
279.231 14603 342
281.229 53 1
282.343 49 1
283.241 7013 164
284.265 337 7
297.037 100 2
297.214 70 1
305.246 417 9
306.248 367 8
309.221 100 2
315.051 40 0
326.201 129 3
327.231 21694 508
415.214 111 2
419.26 184 4
420.254 234 5
437.261 40 0
486.295 631 14
486.31 193 4
488.261 31 0
495.593 30 0
502.736 47 1
504.304 4947 115
534.293 255 5
552.303 421 9
581.3 152 3
581.331 30 0
582.311 194 4
599.32 43 1
600.317 50 1
604.303 43 1
726.515 30 0
743.461 81 1
769.482 62 1
806.525 30 0
811.917 40 0
811.966 152 3
812.01 40 0
813.583 30 0
814.464 87 2
814.531 42647 999
815.54 126 2
816.001 30 0
817.259 30 0
828.539 40 0
829.463 91 2
829.491 468 10
829.518 163 3
885.709 23 0
885.787 53 1
887.56 30 0
888.566 13446 315
888.676 40 0
893.875 21 0
//
system version 2.2.8-SNAPSHOT