ACCESSION: MSBNK-RIKEN_IMS-LQB00021
RECORD_TITLE: Cer[NP] t42:1; 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 small intestine; TwoDicalId=187; MgfFile=160907_Small_Intestine_normal_Neg_01_2; MgfId=1973

CH$NAME: Cer[NP] t42:1
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₄₂H₈₃NO₄
CH$EXACT_MASS: 665.632205
CH$SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h21-22,39-40,42,44-45,47H,3-20,23-38H2,1-2H3,(H,43,46)/b22-21-
CH$LINK: INCHIKEY DNXQPFZSRNGGHL-DQRAZIAOSA-N
CH$LINK: PUBCHEM CID:138145503

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 12.85404
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 724.6445

PK$SPLASH: splash10-03di-0022509000-a93ed9d872282672b9d1
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  223.207 61 3
  225.22 275 16
  232.967 50 3
  237.225 60 3
  246.984 50 3
  250.257 40 2
  253.216 91 5
  255.232 694 42
  263.23 50 3
  266.244 42 2
  266.403 52 3
  267.232 3337 202
  279.223 71 4
  279.237 123 7
  280.262 192 11
  284.258 131 7
  297.25 50 3
  316.284 101 6
  347.332 296 17
  349.35 80 4
  363.355 45 2
  364.357 1672 101
  365.341 2481 150
  378.37 214 12
  379.357 182 11
  388.357 60 3
  390.372 948 57
  402.375 168 10
  406.369 1793 108
  408.383 5035 304
  419.068 95 5
  420.346 81 4
  420.383 4471 270
  598.583 133 8
  598.603 162 9
  600.599 53 3
  610.588 51 3
  614.588 60 3
  616.61 80 4
  628.585 316 19
  628.604 1141 69
  632.586 203 12
  632.603 295 17
  632.62 112 6
  634.616 63 3
  646.58 71 4
  646.614 430 26
  646.64 112 6
  662.513 40 2
  662.55 65 3
  664.622 16512 999
  665.627 84 5
  724.617 30 1
//