MassBank Record: MSBNK-RIKEN_IMS-LQB00002
ACCESSION: MSBNK-RIKEN_IMS-LQB00002
RECORD_TITLE: Cer[AP] t36:0; 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 small intestine; TwoDicalId=2039; MgfFile=160907_Small_Intestine_normal_Neg_03; MgfId=1155
CH$NAME: Cer[AP] t36:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C36H73NO5
CH$EXACT_MASS: 599.548870
CH$SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)
CH$LINK: INCHIKEY
BBAFBDLICMHBNU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9894945
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 9.853487
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 658.5583
PK$SPLASH: splash10-0002-0032090000-b4e517b7ae4e54619222
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
253.25 120 140
255.236 50 58
267.229 30 35
280.261 20 23
298.275 20 23
299.26 121 141
324.291 50 58
328.979 40 46
342.299 162 189
562.497 20 23
598.539 857 999
//
system version 2.2.8-SNAPSHOT