MassBank Record: MSBNK-RIKEN_IMS-LQB00161
ACCESSION: MSBNK-RIKEN_IMS-LQB00161
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 muscle; TwoDicalId=49; MgfFile=160824_Muscle_DHA_Neg_12_never; MgfId=758
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 8.854891
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 888.575
PK$SPLASH: splash10-03fr-0033000090-a16997caaf89a157d230
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
78.959 163 4
107.088 60 1
117.074 53 1
121.103 81 2
152.996 121 3
163.149 50 1
168.045 377 10
175.147 70 1
177.164 163 4
191.18 81 2
222.999 110 3
224.066 550 15
229.196 684 19
241.011 253 7
242.014 113 3
242.077 73 2
249.189 234 6
261.209 50 1
278.36 55 1
279.233 12087 336
281.229 42 1
282.355 92 2
283.241 5677 158
284.27 245 6
297.029 90 2
297.218 44 1
303.244 120 3
305.249 572 15
306.24 143 3
309.219 60 1
326.203 132 3
327.231 16837 468
328.23 43 1
415.223 130 3
419.252 112 3
419.271 61 1
420.243 80 2
420.261 142 3
437.247 60 1
486.299 490 13
502.729 52 1
504.303 3628 100
534.295 214 5
552.256 50 1
552.295 131 3
552.321 153 4
581.293 91 2
581.318 80 2
582.304 193 5
599.32 56 1
600.324 100 2
603.297 100 2
604.295 22 0
622.3 30 0
724.496 30 0
743.454 73 2
769.462 91 2
811.95 121 3
811.972 176 4
812.025 33 0
814.288 35 0
814.437 82 2
814.533 35924 999
815.528 91 2
815.578 33 0
829.468 84 2
829.499 315 8
829.518 112 3
885.737 50 1
887.552 30 0
888.452 50 1
888.526 1396 38
888.564 6592 183
888.584 2540 70
888.698 23 0
889.565 20 0
//
system version 2.2.8-SNAPSHOT