MassBank Record: MSBNK-RIKEN_IMS-LQB00010
ACCESSION: MSBNK-RIKEN_IMS-LQB00010
RECORD_TITLE: Cer[AS] d40:1; 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 brain; TwoDicalId=160; MgfFile=160720_brain_AA_19_Neg; MgfId=2178
CH$NAME: Cer[AS] d40:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C40H79NO4
CH$EXACT_MASS: 637.600905
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+
CH$LINK: INCHIKEY
FCCZDEAAQZWMGI-NWBJSICCSA-N
CH$LINK: PUBCHEM
CID:11331150
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 12.89273
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 696.6136
PK$SPLASH: splash10-000i-0013009000-babd494e17ad6f36a119
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
237.223 714 17
239.236 480 11
239.254 82 1
250.253 532 12
251.237 61 1
255.236 60 1
262.251 111 2
263.236 488 11
263.249 74 1
266.247 458 11
266.263 72 1
268.262 1212 29
278.237 70 1
278.253 111 2
280.258 152 3
280.271 193 4
290.25 298 7
298.273 734 17
307.3 183 4
308.25 63 1
309.314 4474 108
323.327 90 2
326.264 81 1
336.325 76 1
337.282 124 2
337.307 1640 39
339.326 236 5
350.344 91 2
351.326 81 1
354.333 999 24
354.361 72 1
355.302 301 7
355.318 1553 37
362.327 204 4
362.346 325 7
378.334 122 2
380.35 3525 85
395.337 101 2
396.346 1712 41
398.35 204 4
398.369 338 8
570.545 152 3
570.579 61 1
588.532 196 4
588.568 2553 61
590.58 50 1
600.542 60 1
600.575 121 2
604.527 81 1
604.56 601 14
604.586 224 5
606.554 71 1
606.579 234 5
606.606 70 1
618.542 133 3
618.578 1112 26
618.616 92 2
634.59 131 3
636.59 41365 999
637.585 100 2
//
system version 2.2.7-hotfix1