MassBank Record: MSBNK-RIKEN_IMS-LQB00162
ACCESSION: MSBNK-RIKEN_IMS-LQB00162
RECORD_TITLE: PC 40:9; 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 muscle; TwoDicalId=293; MgfFile=160824_Muscle_DHA_Neg_12; MgfId=604
CH$NAME: PC 40:9
CH$COMPOUND_CLASS: PC
CH$FORMULA: C48H78NO8P
CH$EXACT_MASS: 827.546502
CH$SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H78NO8P/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/h8-11,14-17,20-22,24-26,29,31,35,37,46H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35-
CH$LINK: INCHIKEY
KQEBTLYBLYIGCO-HRBUQVTHSA-N
CH$LINK: PUBCHEM
CID:138196394
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 8.51622
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 886.5593
PK$SPLASH: splash10-03fr-0032000090-9af25d82b9c8da8c6baa
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
78.956 10 3
135.118 10 3
168.037 30 9
168.043 16 4
168.047 10 3
177.164 22 6
191.175 10 3
223.001 14 4
224.067 44 13
229.196 72 21
241.011 34 10
249.184 23 6
255.228 18 5
256.234 10 3
269.252 9 2
277.216 971 294
279.233 40 12
281.223 10 3
281.235 12 3
281.24 16 4
281.246 28 8
281.254 12 3
282.253 26 7
283.241 500 151
284.268 10 3
297.215 10 3
301.223 22 6
303.222 53 16
303.236 57 17
305.241 28 8
306.249 20 6
325.209 26 7
327.232 1520 461
391.22 9 2
417.245 12 3
420.263 18 5
484.27 26 7
484.299 16 4
502.263 22 6
502.291 279 84
502.317 30 9
504.311 8 2
526.288 12 3
534.297 28 8
552.289 12 3
552.32 18 5
579.278 9 2
580.291 18 5
582.278 7 2
722.501 26 7
722.534 17 5
741.486 9 2
804.498 21 6
804.531 12 3
809.937 15 4
812.492 546 165
812.517 3294 999
812.597 16 4
812.644 10 3
813.528 21 6
826.507 11 3
826.624 10 3
827.462 22 6
827.501 32 9
883.732 6 1
885.579 8 2
886.467 12 3
886.54 874 265
886.571 343 104
886.584 133 40
886.655 6 1
//
system version 2.2.8-SNAPSHOT