ACCESSION: MSBNK-Washington_State_Univ-BML01217
RECORD_TITLE: Oxitriptan 1; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: Oxitriptan 1
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O₃
CH$EXACT_MASS: 220.084792
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
CH$LINK: CAS 4350-09-8
CH$LINK: CHEMSPIDER 388413
CH$LINK: PUBCHEM CID:439280
CH$LINK: INCHIKEY LDCYZAJDBXYCGN-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID1025437

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.388
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0790000000-a699ed429ebd1609f995
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  103.0535 36 6
  106.0637 69 11
  115.0511 33 5
  116.0508 49 8
  117.0531 34 5
  130.069 23 4
  131.0477 36 6
  132.0783 49 8
  133.0501 28 4
  134.0587 416 64
  142.9905 74 11
  146.0584 61 9
  148.0753 127 20
  158.0573 156 24
  159.063 106 16
  160.0361 24 4
  160.0737 599 93
  162.0541 3067 474
  162.0896 146 23
  162.1432 22 3
  162.1705 29 4
  175.0888 229 35
  176.0705 33 5
  186.0545 399 62
  204.0648 6469 999
  204.1047 248 38
  204.132 121 19
  204.1951 63 10
  204.279 42 6
  204.4374 49 8
  204.5091 23 4
  204.7231 21 3
  221.0051 69 11
  221.0854 46 7
//