ACCESSION: MSBNK-RIKEN_IMS-LQB00404
RECORD_TITLE: Cer[NP] t40:0; 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=182; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=2025

CH$NAME: Cer[NP] t40:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₄₀H₈₁NO₄
CH$EXACT_MASS: 639.616555
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)
CH$LINK: INCHIKEY CIMNZQFRNXDRER-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14757379

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 12.84217
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 698.6279

PK$SPLASH: splash10-000i-0027009000-40034545f0c9250c3b14
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  225.22 224 11
  237.223 50 2
  239.235 43 2
  250.255 60 2
  255.231 766 38
  263.242 44 2
  266.397 58 2
  267.231 3459 171
  279.227 101 5
  279.246 41 2
  280.261 286 14
  280.28 51 2
  281.244 50 2
  284.258 142 7
  297.244 70 3
  316.282 183 9
  321.31 163 8
  321.329 50 2
  323.329 152 7
  338.24 41 2
  338.339 2057 102
  339.324 2878 142
  350.344 45 2
  352.357 397 19
  353.341 243 12
  362.338 125 6
  364.355 1276 63
  366.37 63 3
  376.354 204 10
  380.35 1990 98
  381.169 42 2
  382.333 101 5
  382.364 5343 265
  394.365 4828 239
  396.381 71 3
  408.386 61 3
  445.399 50 2
  505.423 120 5
  572.574 256 12
  584.567 50 2
  588.578 70 3
  590.589 80 3
  602.588 1439 71
  606.533 50 2
  606.572 387 19
  606.591 214 10
  608.569 50 2
  608.595 132 6
  620.551 50 2
  620.588 448 22
  620.619 81 4
  636.579 120 5
  638.412 66 3
  638.602 20149 999
//