ACCESSION: MSBNK-RIKEN_IMS-LQB00006
RECORD_TITLE: Cer[AP] t42:0; 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=110; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=2092

CH$NAME: Cer[AP] t42:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C₄₂H₈₅NO₅
CH$EXACT_MASS: 683.642770
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)
CH$LINK: INCHIKEY ZFUXWVVVWGWGPQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25203220

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 13.1006
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 742.6535

PK$SPLASH: splash10-001i-0002109000-96435a20299541b68f2d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  88.037 60 1
  225.219 50 1
  239.24 33 1
  251.229 30 0
  253.222 111 3
  255.232 746 23
  267.231 704 22
  268.263 50 1
  269.238 30 0
  279.234 83 2
  280.264 101 3
  281.253 53 1
  284.258 309 9
  298.272 50 1
  308.255 70 2
  316.284 142 4
  335.35 47 1
  337.345 2073 65
  351.363 71 2
  365.324 60 1
  365.342 297 9
  378.367 153 4
  379.356 80 2
  382.367 736 23
  383.35 3945 125
  390.366 180 5
  398.356 43 1
  408.383 531 16
  424.377 172 5
  426.391 2283 72
  438.392 1748 55
  588.594 20 0
  616.603 110 3
  618.604 30 0
  628.59 23 0
  632.598 20 0
  634.596 30 0
  646.59 133 4
  646.614 183 5
  646.645 50 1
  650.608 203 6
  652.625 120 3
  664.621 489 15
  664.65 61 1
  680.487 120 3
  680.543 40 1
  681.671 36 1
  682.362 30 0
  682.632 31503 999
  682.84 23 0
//