MassBank Record: MSBNK-RIKEN_IMS-LQB00500
ACCESSION: MSBNK-RIKEN_IMS-LQB00500
RECORD_TITLE: PC 38:5; 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=58; MgfFile=160902_Heart_AA_Neg_17_never; MgfId=965
CH$NAME: PC 38:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/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/h8,10,14,16,20-21,23-24,27,29,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-
CH$LINK: INCHIKEY
ARDJUHDXABDVFH-BPFCGSCHSA-N
CH$LINK: PUBCHEM
CID:24778738
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 9.639522
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 866.5873
PK$SPLASH: splash10-002f-0045100910-24c5f6d874119b7764b8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
133.103 40 1
151.146 40 1
168.042 388 15
179.182 80 3
193.193 40 1
224.068 369 14
231.211 488 18
242.079 46 1
245.187 37 1
251.203 107 4
254.433 62 2
255.231 6955 269
281.248 31 1
283.258 124 4
284.382 44 1
285.257 3671 142
303.234 60 2
311.234 134 5
328.225 93 3
329.128 45 1
329.165 43 1
329.246 16699 647
330.245 84 3
391.225 69 2
462.301 336 13
480.291 541 20
480.305 2494 96
482.303 20 0
513.781 20 0
536.312 203 7
550.391 20 0
554.334 131 5
721.472 60 2
790.012 38 1
790.062 83 3
792.55 25793 999
793.563 40 1
807.497 167 6
807.527 193 7
866.539 144 5
866.581 2249 87
866.607 721 27
//
system version 2.2.8-SNAPSHOT