ACCESSION: EA268201
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$ANNOTATION: m/z num {formula mass error(ppm)}
  174.0909 1 C11H12NO+ 174.0913 -2.59
  192.1024 1 C11H14NO2+ 192.1019 2.52
  195.0652 1 C10H11O4+ 195.0652 -0.08
  224.1278 1 C12H18NO3+ 224.1281 -1.29
  236.1276 1 C13H18NO3+ 236.1281 -2.37
  333.1556 1 C18H23NO5+ 333.1571 -4.43
  336.1586 1 C21H22NO3+ 336.1594 -2.53
  348.1585 1 C22H22NO3+ 348.1594 -2.64
  365.186 1 C22H25N2O3+ 365.186 -0.02
  368.1496 1 C21H22NO5+ 368.1492 0.93
  380.1859 1 C23H26NO4+ 380.1856 0.62
  397.2119 1 C23H29N2O4+ 397.2122 -0.82
  404.1689 1 C21H26NO7+ 404.1704 -3.76
  434.1795 1 C22H28NO8+ 434.1809 -3.39
  436.1961 1 C22H30NO8+ 436.1966 -1.11
  448.196 1 C23H30NO8+ 448.1966 -1.26
  577.2539 1 C32H37N2O8+ 577.2544 -0.91
  592.2548 1 C33H38NO9+ 592.2541 1.22
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  174.0909 4479.1 11
  192.1024 5953.7 14
  195.0652 49894.9 124
  224.1278 7612.6 18
  236.1276 22229.6 55
  333.1556 3073.7 7
  336.1586 5903.9 14
  348.1585 5305.9 13
  365.186 42300.4 105
  368.1496 31740.1 79
  380.1859 6432 16
  397.2119 364958.5 910
  404.1689 3592 8
  434.1795 10483.1 26
  436.1961 83162.1 207
  448.196 400354.9 999
  577.2539 92512.9 230
  592.2548 11509 28
