MassBank Record: MSBNK-RIKEN_IMS-LQB00168
ACCESSION: MSBNK-RIKEN_IMS-LQB00168
RECORD_TITLE: PC 42:11; 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=227; MgfFile=160824_Muscle_EPA_Neg_07; MgfId=487
CH$NAME: PC 42:11
CH$COMPOUND_CLASS: PC
CH$FORMULA: C50H78NO8P
CH$EXACT_MASS: 851.546502
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-
CH$LINK: INCHIKEY
PRAHGYJIPXTSPA-XQSFYUSASA-N
CH$LINK: PUBCHEM
CID:9919063
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 8.467885
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 910.5597
PK$SPLASH: splash10-000i-0015010092-1a8dda67899b76034ea7
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
177.17 50 10
224.068 91 19
229.197 101 21
249.191 40 8
253.214 30 6
255.23 40 8
257.222 40 8
257.227 30 6
257.236 91 19
281.242 50 10
283.242 775 167
301.204 174 37
301.215 959 207
301.227 264 57
302.474 31 6
309.218 20 4
310.281 21 4
327.218 409 88
327.233 2437 527
327.249 240 51
329.26 43 9
417.24 30 6
437.199 30 6
508.265 40 8
526.268 82 17
526.275 102 22
526.286 235 50
526.297 92 19
526.304 71 15
526.314 72 15
526.323 61 13
534.294 20 4
552.283 30 6
552.312 91 19
833.964 21 4
836.464 188 40
836.472 305 66
836.497 900 194
836.505 1165 252
836.527 4618 999
836.594 55 11
836.615 56 12
851.489 30 6
910.48 72 15
910.505 112 24
910.514 143 30
910.522 154 33
910.531 163 35
910.544 254 55
910.552 255 55
910.565 540 116
910.578 234 50
910.612 60 12
//
system version 2.2.8-SNAPSHOT