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
//