MassBank Record: MSBNK-RIKEN_IMS-LQB00062
ACCESSION: MSBNK-RIKEN_IMS-LQB00062
RECORD_TITLE: Cer[NS] d43:2; 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 kidney; TwoDicalId=269; MgfFile=160827_Kidney_DHA_Neg_11; MgfId=2091
CH$NAME: Cer[NS] d43:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C43H83NO3
CH$EXACT_MASS: 661.637290
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h28,30,36,38,41-42,45-46H,3-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b30-28+,38-36+
CH$LINK: INCHIKEY
SHGDZPJYRJJAQG-INARCNGISA-N
CH$LINK: PUBCHEM
CID:138260618
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 13.23607
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 720.6467
PK$SPLASH: splash10-03di-0013209000-b27a75c9c982688093be
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
141.017 40 24
158.983 20 12
174.068 30 18
217.189 20 12
223.054 30 18
235.201 153 94
237.221 73 45
238.224 40 24
261.219 132 81
263.237 30 18
264.239 40 24
266.244 30 18
267.249 20 12
281.244 23 14
349.345 50 31
350.35 131 81
363.361 121 75
366.369 43 26
367.377 82 50
380.38 142 88
380.402 60 37
381.368 90 55
392.379 111 68
392.395 254 157
393.37 70 43
393.384 80 49
393.402 47 29
406.4 633 392
406.419 91 56
408.383 33 20
409.387 43 26
422.4 90 55
601.595 60 37
601.635 41 25
612.593 100 62
619.614 60 37
628.495 91 56
628.524 101 62
628.598 82 50
630.608 223 138
630.657 40 24
642.529 100 62
649.632 50 31
660.523 81 50
660.553 163 101
660.589 255 158
660.629 1612 999
674.633 40 24
720.523 30 18
720.582 100 62
720.656 33 20
//