MassBank Record: MSBNK-RIKEN_IMS-LQB00112
ACCESSION: MSBNK-RIKEN_IMS-LQB00112
RECORD_TITLE: PC 38:4; 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=122; MgfFile=160824_Muscle_AA_Neg_20; MgfId=1086
CH$NAME: PC 38:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C46H84NO8P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,44H,6-7,9,11-13,15,17-19,22,25-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
CH$LINK: INCHIKEY
HUAVKOMRGUBYMK-LTFXTMEVSA-N
CH$LINK: PUBCHEM
CID:138172457
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 9.926497
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 868.6055
PK$SPLASH: splash10-000x-0026000910-eb47722bd12da20f7c21
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
168.042 276 12
205.116 50 2
224.063 193 8
224.08 113 5
233.232 84 3
254.428 51 2
254.457 42 1
255.233 5383 245
256.237 60 2
281.248 223 10
282.255 153 6
283.262 153 6
287.253 61 2
287.273 254 11
303.22 117 5
303.234 162 7
303.252 30 1
313.253 40 1
330.224 156 7
330.501 35 1
331.263 15208 692
462.274 91 4
462.294 173 7
462.323 40 1
480.306 1223 55
508.352 20 0
538.336 130 5
556.321 111 5
556.354 101 4
723.498 63 2
749.526 50 2
792.06 93 4
794.469 84 3
794.563 21947 999
794.763 39 1
795.575 54 2
809.52 193 8
809.552 70 3
868.537 70 3
868.573 318 14
868.591 985 44
868.618 1061 48
868.662 81 3
//
system version 2.2.8-SNAPSHOT