MassBank Record: MSBNK-RIKEN_IMS-LQB00069
ACCESSION: MSBNK-RIKEN_IMS-LQB00069
RECORD_TITLE: Cer[NS] d45:1; 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 lung; TwoDicalId=351; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1981
CH$NAME: Cer[NS] d45:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C45H89NO3
CH$EXACT_MASS: 691.684240
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+
CH$LINK: INCHIKEY
VKKLYBSFAQGKDO-OGSMZCTISA-N
CH$LINK: PUBCHEM
CID:138280526
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 13.65635
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 750.6931
PK$SPLASH: splash10-0006-0001209000-41c427c3871dac8e3b76
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
251.235 100 18
265.245 101 18
265.252 112 20
265.261 194 36
277.241 90 16
277.263 60 11
279.267 90 16
291.266 244 45
294.271 55 10
296.299 60 11
305.296 71 13
349.342 93 17
363.345 153 28
363.368 341 63
366.371 60 11
367.354 60 11
377.363 131 24
380.385 336 62
381.352 51 9
381.363 70 13
381.372 71 13
392.36 101 18
392.393 235 43
395.384 115 21
406.378 163 30
406.386 337 62
406.403 1102 205
408.411 148 27
420.396 50 9
420.404 71 13
420.416 356 66
420.431 102 19
420.442 60 11
422.382 60 11
422.401 50 9
422.415 104 19
434.413 50 9
434.43 184 34
436.419 60 11
642.645 163 30
642.676 43 8
654.647 30 5
658.634 296 55
658.653 91 16
658.673 122 22
660.636 315 58
660.659 448 83
688.487 40 7
690.647 1839 343
690.666 5355 999
690.682 1547 288
690.699 1191 222
750.533 20 3
750.695 50 9
//
system version 2.2.8-SNAPSHOT