ACCESSION: MSBNK-Washington_State_Univ-BML01223
RECORD_TITLE: Oxitriptan 1; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 162
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-0900000000-bbd302f8ff188f6cf93d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  103.0544 88 30
  105.0695 64 22
  106.0646 195 66
  107.048 69 23
  115.0528 118 40
  116.0503 261 88
  117.0563 168 57
  118.0597 25 8
  127.9692 25 8
  130.0643 171 58
  131.0516 195 66
  132.0802 254 86
  133.0486 93 31
  134.0591 2422 820
  134.093 94 32
  134.1662 24 8
  142.0616 141 48
  142.9885 108 37
  142.9981 37 13
  143.0715 26 9
  146.059 157 53
  148.0756 290 98
  158.0586 605 205
  158.0946 20 7
  159.0676 376 127
  160.0358 89 30
  160.0748 860 291
  160.1104 27 9
  162.0543 2950 999
  162.0825 47 16
  162.1084 25 8
  162.1723 25 8
  175.0884 148 50
  176.0687 32 11
  186.0528 455 154
  204.0636 341 115
//