ACCESSION: EA268209
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; 30%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2682
CH$NAME: Reserpine
CH$NAME: (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]$b-carboline-1-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.2734
CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: CAS 50-55-5
CH$LINK: CHEBI 28487
CH$LINK: KEGG C06539
CH$LINK: PUBCHEM CID:5770
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: CHEMSPIDER 5566
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 609.2816
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  174.0911 1 C11H12NO+ 174.0913 -1.15
  176.1067 1 C11H14NO+ 176.107 -1.88
  188.1068 1 C12H14NO+ 188.107 -1.23
  192.1013 1 C11H14NO2+ 192.1019 -3.2
  195.0649 1 C10H11O4+ 195.0652 -1.26
  200.1067 1 C13H14NO+ 200.107 -1.6
  215.1178 1 C13H15N2O+ 215.1179 -0.65
  224.1278 1 C12H18NO3+ 224.1281 -1.47
  236.1278 1 C13H18NO3+ 236.1281 -1.19
  336.1597 1 C21H22NO3+ 336.1594 0.83
  365.1855 1 C22H25N2O3+ 365.186 -1.23
  368.1848 1 C22H26NO4+ 368.1856 -2.24
  397.2117 1 C23H29N2O4+ 397.2122 -1.29
  436.1952 1 C22H30NO8+ 436.1966 -3.1
  448.1964 1 C23H30NO8+ 448.1966 -0.41
  609.2798 1 C33H41N2O9+ 609.2807 -1.36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  174.0911 68134.4 374
  176.1067 2014.3 11
  188.1068 3123.6 17
  192.1013 4979.4 27
  195.0649 181940.3 999
  200.1067 2959.5 16
  215.1178 3901.9 21
  224.1278 9948.9 54
  236.1278 20452.4 112
  336.1597 6179.9 33
  365.1855 18519.6 101
  368.1848 5240.6 28
  397.2117 123794.6 679
  436.1952 3873 21
  448.1964 27702.4 152
  609.2798 60958.5 334
